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CHEMDIV-ZINC06857882

 MMsINC code: MMs01047493
Type: Neutral
Formula: C17H17N3O2
SMILES:   OC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC
InChI:   InChI=1/C17H17N3O2/c1-4-12-5-7-13(8-6-12)20-16-15(11(3)19-20)14(17(21)22)9-10(2)18-16/h5-9H,4H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.342 g/mol  logS: -4.94971  SlogP: 3.29791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323887  Sterimol/B1: 2.41512  Sterimol/B2: 3.76637  Sterimol/B3: 5.20065
  Sterimol/B4: 5.90522  Sterimol/L: 16.7645 
 
 Surface and Volume Properties
  Accessible surface: 546.855  Positive charged surface: 334.364  Negative charged surface: 207.268  Volume: 286.5
  Hydrophobic surface: 429.442  Hydrophilic surface: 117.413
 
 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


MMs01047494
CHEMDIV-ZINC06857882