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NCID-ZINC01628372

 MMsINC code: MMs02274210
Type: Neutral
Formula: C8H11N3O
SMILES:   O(NC(N)=N)Cc1ccccc1
InChI:   InChI=1/C8H11N3O/c9-8(10)11-12-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.196 g/mol  logS: -1.93354  SlogP: 0.86767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939286  Sterimol/B1: 3.16233  Sterimol/B2: 3.6165  Sterimol/B3: 3.61998
  Sterimol/B4: 3.7119  Sterimol/L: 13.0918 
 
 Surface and Volume Properties
  Accessible surface: 382.069  Positive charged surface: 245.219  Negative charged surface: 136.85  Volume: 166
  Hydrophobic surface: 222.765  Hydrophilic surface: 159.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.