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ACDBLOCKS-ZINC00088604

 MMsINC code: MMs00000077
Type: Neutral
Formula: C7H10N2O
SMILES:   O(C)c1ccc(NN)cc1
InChI:   InChI=1/C7H10N2O/c1-10-7-4-2-6(9-8)3-5-7/h2-5,9H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.17 g/mol  logS: -1.13607  SlogP: 0.9808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157515  Sterimol/B1: 2.34737  Sterimol/B2: 2.40021  Sterimol/B3: 2.78808
  Sterimol/B4: 4.66966  Sterimol/L: 11.6961 
 
 Surface and Volume Properties
  Accessible surface: 331.849  Positive charged surface: 236.465  Negative charged surface: 95.3842  Volume: 140.875
  Hydrophobic surface: 229.968  Hydrophilic surface: 101.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.