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CHEMBLOCK-ZINC04770172

 MMsINC code: MMs00578026
Type: Neutral
Formula: C18H19N7O
SMILES:   O=C(NCc1ccccc1)C=1C(n2nnnc2NC=1C)c1n(ccc1)C
InChI:   InChI=1/C18H19N7O/c1-12-15(17(26)19-11-13-7-4-3-5-8-13)16(14-9-6-10-24(14)2)25-18(20-12)21-22-23-25/h3-10,16H,11H2,1-2H3,(H,19,26)(H,20,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.398 g/mol  logS: -2.56335  SlogP: 2.338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140774  Sterimol/B1: 2.48533  Sterimol/B2: 4.02706  Sterimol/B3: 4.3595
  Sterimol/B4: 9.03879  Sterimol/L: 15.1725 
 
 Surface and Volume Properties
  Accessible surface: 580.055  Positive charged surface: 328.641  Negative charged surface: 217.757  Volume: 328.125
  Hydrophobic surface: 447.513  Hydrophilic surface: 132.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.