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PUBCHEM-ZINC00269681

 MMsINC code: MMs02648497
Type: Neutral
Formula: C18H17N5O2
SMILES:   OC(=O)c1c2c(cccc2)c(nc1)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C18H17N5O2/c24-17(25)15-12-21-16(14-5-2-1-4-13(14)15)22-8-10-23(11-9-22)18-19-6-3-7-20-18/h1-7,12H,8-11H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.367 g/mol  logS: -3.58788  SlogP: 2.0496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581463  Sterimol/B1: 2.84262  Sterimol/B2: 3.30813  Sterimol/B3: 3.87014
  Sterimol/B4: 7.23154  Sterimol/L: 17.3564 
 
 Surface and Volume Properties
  Accessible surface: 568.747  Positive charged surface: 422.667  Negative charged surface: 136.377  Volume: 307.125
  Hydrophobic surface: 438.051  Hydrophilic surface: 130.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02648498
PUBCHEM-ZINC00269681