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OTAVA-ZINC00072324

 MMsINC code: MMs02553758
Type: Neutral
Formula: C18H15N5O3
SMILES:   O=C(N\N=C\c1ccc(cc1)C)c1[nH]nc(c1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H15N5O3/c1-12-5-7-13(8-6-12)11-19-22-18(24)17-10-16(20-21-17)14-3-2-4-15(9-14)23(25)26/h2-11H,1H3,(H,20,21)(H,22,24)/b19-11+

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Potential Energy
Epot(MMFF94)=98.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.35 g/mol  logS: -5.78644  SlogP: 3.05722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00123943  Sterimol/B1: 2.1125  Sterimol/B2: 2.50637  Sterimol/B3: 3.70876
  Sterimol/B4: 5.16374  Sterimol/L: 22.2707 
 
 Surface and Volume Properties
  Accessible surface: 627.143  Positive charged surface: 309.281  Negative charged surface: 317.862  Volume: 317.875
  Hydrophobic surface: 401.538  Hydrophilic surface: 225.605
 
 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.