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ASINEX-ZINC00911929

 MMsINC code: MMs00216717
Type: Neutral
Formula: C18H20N6O3
SMILES:   O=C(Nc1cc2nc([nH]c2cc1)C1CCCCC1)c1nn(cc1[N+](=O)[O-])C
InChI:   InChI=1/C18H20N6O3/c1-23-10-15(24(26)27)16(22-23)18(25)19-12-7-8-13-14(9-12)21-17(20-13)11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,19,25)(H,20,21)

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Potential Energy
Epot(MMFF94)=78.8886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.397 g/mol  logS: -4.88722  SlogP: 3.8638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353038  Sterimol/B1: 2.99276  Sterimol/B2: 4.21453  Sterimol/B3: 4.50057
  Sterimol/B4: 6.28836  Sterimol/L: 20.1058 
 
 Surface and Volume Properties
  Accessible surface: 623.703  Positive charged surface: 410.428  Negative charged surface: 213.275  Volume: 332.125
  Hydrophobic surface: 440.26  Hydrophilic surface: 183.443
 
 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.