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IBS-ZINC00229690

 MMsINC code: MMs01733142
Type: Neutral
Formula: C18H15N5O3
SMILES:   O=C(N\N=C\c1ccc([N+](=O)[O-])cc1)c1[nH]nc(-c2ccccc2)c1C
InChI:   InChI=1/C18H15N5O3/c1-12-16(14-5-3-2-4-6-14)20-21-17(12)18(24)22-19-11-13-7-9-15(10-8-13)23(25)26/h2-11H,1H3,(H,20,21)(H,22,24)/b19-11+

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Potential Energy
Epot(MMFF94)=107.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.35 g/mol  logS: -5.47299  SlogP: 3.05722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00655465  Sterimol/B1: 2.13897  Sterimol/B2: 2.40926  Sterimol/B3: 2.92804
  Sterimol/B4: 5.76656  Sterimol/L: 21.7583 
 
 Surface and Volume Properties
  Accessible surface: 606.245  Positive charged surface: 302.734  Negative charged surface: 303.51  Volume: 318.75
  Hydrophobic surface: 396.883  Hydrophilic surface: 209.362
 
 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.