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ASINEX-ZINC04728923

 MMsINC code: MMs00366796
Type: Neutral
Formula: C16H11N7O3
SMILES:   Oc1c(cccc1[N+](=O)[O-])\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3
InChI:   InChI=1/C16H11N7O3/c24-14-9(4-3-7-12(14)23(25)26)8-17-21-16-19-15-13(20-22-16)10-5-1-2-6-11(10)18-15/h1-8,24H,(H2,18,19,21,22)/b17-8+

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Potential Energy
Epot(MMFF94)=123.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.31 g/mol  logS: -5.80249  SlogP: 2.5659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00080899  Sterimol/B1: 2.11992  Sterimol/B2: 2.15984  Sterimol/B3: 3.40686
  Sterimol/B4: 6.02015  Sterimol/L: 18.7059 
 
 Surface and Volume Properties
  Accessible surface: 578.393  Positive charged surface: 302.733  Negative charged surface: 269.817  Volume: 293.75
  Hydrophobic surface: 336.326  Hydrophilic surface: 242.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.