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KEYORGANICS-ZINC01385036

 MMsINC code: MMs02095660
Type: Neutral
Formula: C7H9N3O2
SMILES:   Oc1cc(N)ccc1C(=O)NN
InChI:   InChI=1/C7H9N3O2/c8-4-1-2-5(6(11)3-4)7(12)10-9/h1-3,11H,8-9H2,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.168 g/mol  logS: -0.97586  SlogP: -0.4221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00798818  Sterimol/B1: 2.11438  Sterimol/B2: 2.24039  Sterimol/B3: 2.50336
  Sterimol/B4: 5.68632  Sterimol/L: 11.712 
 
 Surface and Volume Properties
  Accessible surface: 342.838  Positive charged surface: 223.212  Negative charged surface: 119.626  Volume: 149
  Hydrophobic surface: 118.289  Hydrophilic surface: 224.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.