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PUBCHEM-ZINC05224071

 MMsINC code: MMs03225231
Type: Neutral
Formula: C13H13N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1N)Cc1ccc(N)cc1
InChI:   InChI=1/C13H13N3O2/c14-11-4-1-9(2-5-11)7-10-3-6-12(15)13(8-10)16(17)18/h1-6,8H,7,14-15H2

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Potential Energy
Epot(MMFF94)=86.3054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -3.73325  SlogP: 2.34997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141255  Sterimol/B1: 3.34962  Sterimol/B2: 3.52442  Sterimol/B3: 4.13357
  Sterimol/B4: 5.15177  Sterimol/L: 13.1014 
 
 Surface and Volume Properties
  Accessible surface: 454.826  Positive charged surface: 259.557  Negative charged surface: 195.269  Volume: 228.125
  Hydrophobic surface: 265.123  Hydrophilic surface: 189.703
 
 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.