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NCID-ZINC05543687

 MMsINC code: MMs02473059
Type: Neutral
Formula: C9H12N4O3
SMILES:   O(C)c1cc([N+](=O)[O-])c(N=NN(C)C)cc1
InChI:   InChI=1/C9H12N4O3/c1-12(2)11-10-8-5-4-7(16-3)6-9(8)13(14)15/h4-6H,1-3H3/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.22 g/mol  logS: -2.0673  SlogP: 2.1637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151187  Sterimol/B1: 2.51365  Sterimol/B2: 2.51789  Sterimol/B3: 4.80927
  Sterimol/B4: 4.9548  Sterimol/L: 13.9766 
 
 Surface and Volume Properties
  Accessible surface: 440.993  Positive charged surface: 308.208  Negative charged surface: 132.785  Volume: 204.625
  Hydrophobic surface: 360.891  Hydrophilic surface: 80.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.