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NIH-ZINC02498105

 MMsINC code: MMs02524064
Type: Neutral
Formula: C12H15N3O3
SMILES:   o1nc(cc1CC(C)C)C(=O)Nc1noc(c1)C
InChI:   InChI=1/C12H15N3O3/c1-7(2)4-9-6-10(14-18-9)12(16)13-11-5-8(3)17-15-11/h5-7H,4H2,1-3H3,(H,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.27 g/mol  logS: -2.97074  SlogP: 2.42179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281519  Sterimol/B1: 2.48455  Sterimol/B2: 3.02612  Sterimol/B3: 3.18566
  Sterimol/B4: 5.11554  Sterimol/L: 16.6664 
 
 Surface and Volume Properties
  Accessible surface: 484.45  Positive charged surface: 279.167  Negative charged surface: 205.284  Volume: 233
  Hydrophobic surface: 327.133  Hydrophilic surface: 157.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.