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NCID-ZINC04352943

 MMsINC code: MMs02383417
Type: Neutral
Formula: C7H8N2O
SMILES:   O=NN(C)c1ccccc1
InChI:   InChI=1/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.154 g/mol  logS: -1.61469  SlogP: 1.8042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185964  Sterimol/B1: 2.09772  Sterimol/B2: 2.51283  Sterimol/B3: 3.04272
  Sterimol/B4: 4.51686  Sterimol/L: 10.0937 
 
 Surface and Volume Properties
  Accessible surface: 311.797  Positive charged surface: 166.034  Negative charged surface: 145.763  Volume: 133.875
  Hydrophobic surface: 311.095  Hydrophilic surface: 0.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.