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ASINEX-ZINC00836470

 MMsINC code: MMs00186834
Type: Neutral
Formula: C18H14N6O3
SMILES:   O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1nn(cc1[N+](=O)[O-])C
InChI:   InChI=1/C18H14N6O3/c1-23-10-15(24(26)27)16(22-23)18(25)19-12-8-6-11(7-9-12)17-20-13-4-2-3-5-14(13)21-17/h2-10H,1H3,(H,19,25)(H,20,21)

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Potential Energy
Epot(MMFF94)=93.4512 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: 0.0108781  Sterimol/B1: 2.5538  Sterimol/B2: 2.56047  Sterimol/B3: 3.45301
  Sterimol/B4: 6.74906  Sterimol/L: 20.2035 
 
 Surface and Volume Properties
  Accessible surface: 613.458  Positive charged surface: 351.077  Negative charged surface: 262.381  Volume: 320.125
  Hydrophobic surface: 429.845  Hydrophilic surface: 183.613
 
 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.