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OAKWOOD-ZINC04294507

 MMsINC code: MMs02552156
Type: Neutral
Formula: C14H15N3O2
SMILES:   OC(=O)c1c2c(nc(c1)C1CC1)n(nc2C1CC1)C
InChI:   InChI=1/C14H15N3O2/c1-17-13-11(12(16-17)8-4-5-8)9(14(18)19)6-10(15-13)7-2-3-7/h6-8H,2-5H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -2.73971  SlogP: 2.7805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629291  Sterimol/B1: 1.98468  Sterimol/B2: 2.47347  Sterimol/B3: 3.67638
  Sterimol/B4: 9.33266  Sterimol/L: 13.6234 
 
 Surface and Volume Properties
  Accessible surface: 489.378  Positive charged surface: 339.925  Negative charged surface: 144.553  Volume: 247
  Hydrophobic surface: 307.947  Hydrophilic surface: 181.431
 
 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


MMs02552157
OAKWOOD-ZINC04294507