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ASINEX-ZINC04499458

 MMsINC code: MMs00343735
Type: Neutral
Formula: C19H15N3O4
SMILES:   Oc1c2c(ccc1/C(=N\NC(=O)c1cc([N+](=O)[O-])ccc1)/C)cccc2
InChI:   InChI=1/C19H15N3O4/c1-12(16-10-9-13-5-2-3-8-17(13)18(16)23)20-21-19(24)14-6-4-7-15(11-14)22(25)26/h2-11,23H,1H3,(H,21,24)/b20-12+

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Potential Energy
Epot(MMFF94)=138.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.346 g/mol  logS: -6.15047  SlogP: 3.6076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00256747  Sterimol/B1: 2.1015  Sterimol/B2: 2.12561  Sterimol/B3: 2.50786
  Sterimol/B4: 7.62772  Sterimol/L: 19.3811 
 
 Surface and Volume Properties
  Accessible surface: 586.223  Positive charged surface: 274.813  Negative charged surface: 300.789  Volume: 315.25
  Hydrophobic surface: 423.892  Hydrophilic surface: 162.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.