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PUBCHEM-ZINC04774771

 MMsINC code: MMs03169423
Type: Neutral
Formula: C7H9N3O2
SMILES:   O=[N+]([O-])c1cc(N)c(NC)cc1
InChI:   InChI=1/C7H9N3O2/c1-9-7-3-2-5(10(11)12)4-6(7)8/h2-4,9H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.168 g/mol  logS: -1.69245  SlogP: 1.2187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136648  Sterimol/B1: 2.37344  Sterimol/B2: 2.37655  Sterimol/B3: 3.08035
  Sterimol/B4: 5.37036  Sterimol/L: 11.5948 
 
 Surface and Volume Properties
  Accessible surface: 349.145  Positive charged surface: 208.527  Negative charged surface: 140.618  Volume: 150
  Hydrophobic surface: 196.636  Hydrophilic surface: 152.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.