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IBS-ZINC02286939

 MMsINC code: MMs01824152
Type: Neutral
Formula: C20H19N5O3
SMILES:   O(C(CNC(=O)Nc1cccnc1)c1ccccc1)C(=O)Nc1cccnc1
InChI:   InChI=1/C20H19N5O3/c26-19(24-16-8-4-10-21-12-16)23-14-18(15-6-2-1-3-7-15)28-20(27)25-17-9-5-11-22-13-17/h1-13,18H,14H2,(H,25,27)(H2,23,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.404 g/mol  logS: -2.75306  SlogP: 3.6836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659943  Sterimol/B1: 2.42492  Sterimol/B2: 3.5901  Sterimol/B3: 3.8526
  Sterimol/B4: 11.1922  Sterimol/L: 18.1692 
 
 Surface and Volume Properties
  Accessible surface: 671.219  Positive charged surface: 467.508  Negative charged surface: 203.711  Volume: 353.875
  Hydrophobic surface: 535.081  Hydrophilic surface: 136.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.