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ASINEX-ZINC04119175

 MMsINC code: MMs00305106
Type: Neutral
Formula: C12H15N3O2
SMILES:   O=[N+]([O-])c1ccccc1NN=C1CCCCC1
InChI:   InChI=1/C12H15N3O2/c16-15(17)12-9-5-4-8-11(12)14-13-10-6-2-1-3-7-10/h4-5,8-9,14H,1-3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.271 g/mol  logS: -3.15948  SlogP: 3.3268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384865  Sterimol/B1: 2.52829  Sterimol/B2: 2.8824  Sterimol/B3: 3.11119
  Sterimol/B4: 6.73143  Sterimol/L: 13.7783 
 
 Surface and Volume Properties
  Accessible surface: 456.238  Positive charged surface: 264.502  Negative charged surface: 191.736  Volume: 223.375
  Hydrophobic surface: 369.501  Hydrophilic surface: 86.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.