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NCID-ZINC01702079

 MMsINC code: MMs02331463
Type: Neutral
Formula: C8H11N3O
SMILES:   [O-][N+](=NN(C)C)c1ccccc1
InChI:   InChI=1/C8H11N3O/c1-10(2)9-11(12)8-6-4-3-5-7-8/h3-7H,1-2H3/b11-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.196 g/mol  logS: -1.55998  SlogP: 1.7572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184401  Sterimol/B1: 2.16906  Sterimol/B2: 2.44711  Sterimol/B3: 2.52603
  Sterimol/B4: 5.13469  Sterimol/L: 12.2154 
 
 Surface and Volume Properties
  Accessible surface: 367.259  Positive charged surface: 248.631  Negative charged surface: 118.628  Volume: 164.75
  Hydrophobic surface: 339.503  Hydrophilic surface: 27.756
 
 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.