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ASINEX-ZINC00911925

 MMsINC code: MMs00216716
Type: Neutral
Formula: C18H14N6O3
SMILES:   O=C(Nc1cc2nc([nH]c2cc1)-c1ccccc1)c1n(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C18H14N6O3/c1-23-16(15(10-19-23)24(26)27)18(25)20-12-7-8-13-14(9-12)22-17(21-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,25)(H,21,22)

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Potential Energy
Epot(MMFF94)=72.8222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.349 g/mol  logS: -5.73343  SlogP: 3.4831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371519  Sterimol/B1: 2.51675  Sterimol/B2: 2.69083  Sterimol/B3: 4.95889
  Sterimol/B4: 6.8857  Sterimol/L: 18.9731 
 
 Surface and Volume Properties
  Accessible surface: 606.587  Positive charged surface: 341.894  Negative charged surface: 264.693  Volume: 320.75
  Hydrophobic surface: 440.993  Hydrophilic surface: 165.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.