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PUBCHEM-ZINC02571502

 MMsINC code: MMs02902885
Type: Neutral
Formula: C11H11N3O2
SMILES:   OC(=O)c1cnn(c1N)-c1ccc(cc1)C
InChI:   InChI=1/C11H11N3O2/c1-7-2-4-8(5-3-7)14-10(12)9(6-13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -2.01425  SlogP: 1.46112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210956  Sterimol/B1: 2.42791  Sterimol/B2: 2.6173  Sterimol/B3: 3.39328
  Sterimol/B4: 4.06123  Sterimol/L: 14.3519 
 
 Surface and Volume Properties
  Accessible surface: 423.261  Positive charged surface: 246.77  Negative charged surface: 176.491  Volume: 201
  Hydrophobic surface: 276.9  Hydrophilic surface: 146.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02902886
PUBCHEM-ZINC02571502