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IBS-ZINC05456058

 MMsINC code: MMs01949943
Type: Neutral
Formula: C20H19N7O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)c1ccccc1)N\N=C\c1cccnc1)C
InChI:   InChI=1/C20H19N7O3/c1-26-17-16(18(29)24-20(26)30)27(12-15(28)14-7-3-2-4-8-14)19(23-17)25-22-11-13-6-5-9-21-10-13/h2-11,15,28H,12H2,1H3,(H,23,25)(H,24,29,30)/b22-11+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.418 g/mol  logS: -3.32531  SlogP: 2.1192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186989  Sterimol/B1: 2.87453  Sterimol/B2: 2.94948  Sterimol/B3: 3.01626
  Sterimol/B4: 11.4353  Sterimol/L: 18.2016 
 
 Surface and Volume Properties
  Accessible surface: 667.161  Positive charged surface: 445.027  Negative charged surface: 222.134  Volume: 367.625
  Hydrophobic surface: 460.138  Hydrophilic surface: 207.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.