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NCID-ZINC04805079

 MMsINC code: MMs02408953
Type: Neutral
Formula: C12H11N5O2
SMILES:   O=[N+]([O-])c1ccc(N=NN(N)c2ccccc2)cc1
InChI:   InChI=1/C12H11N5O2/c13-16(11-4-2-1-3-5-11)15-14-10-6-8-12(9-7-10)17(18)19/h1-9H,13H2/b15-14+

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Potential Energy
Epot(MMFF94)=77.7846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.253 g/mol  logS: -3.74513  SlogP: 2.9738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00117919  Sterimol/B1: 2.12704  Sterimol/B2: 2.1526  Sterimol/B3: 3.1275
  Sterimol/B4: 5.80887  Sterimol/L: 16.2386 
 
 Surface and Volume Properties
  Accessible surface: 480.884  Positive charged surface: 210.24  Negative charged surface: 270.644  Volume: 234.5
  Hydrophobic surface: 344.908  Hydrophilic surface: 135.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.