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CHEMBRIDGE-ZINC02995923

 MMsINC code: MMs00748353
Type: Neutral
Formula: C17H20N4O2
SMILES:   O=C(NCC(CNC(=O)c1ccncc1)(C)C)c1ccncc1
InChI:   InChI=1/C17H20N4O2/c1-17(2,11-20-15(22)13-3-7-18-8-4-13)12-21-16(23)14-5-9-19-10-6-14/h3-10H,11-12H2,1-2H3,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -1.56051  SlogP: 1.6626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255256  Sterimol/B1: 2.37481  Sterimol/B2: 4.0873  Sterimol/B3: 4.44065
  Sterimol/B4: 4.87442  Sterimol/L: 19.4726 
 
 Surface and Volume Properties
  Accessible surface: 574.302  Positive charged surface: 394.259  Negative charged surface: 180.043  Volume: 308.625
  Hydrophobic surface: 435.197  Hydrophilic surface: 139.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.