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ASINEX-ZINC00711846

 MMsINC code: MMs00151841
Type: Neutral
Formula: C20H14N4O3
SMILES:   Oc1ccccc1\C=N\c1n2c(nc1-c1cc([N+](=O)[O-])ccc1)C=CC=C2
InChI:   InChI=1/C20H14N4O3/c25-17-9-2-1-6-15(17)13-21-20-19(22-18-10-3-4-11-23(18)20)14-7-5-8-16(12-14)24(26)27/h1-13,25H/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.357 g/mol  logS: -5.67518  SlogP: 4.412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136416  Sterimol/B1: 2.59913  Sterimol/B2: 5.18954  Sterimol/B3: 6.86817
  Sterimol/B4: 7.64681  Sterimol/L: 14.3004 
 
 Surface and Volume Properties
  Accessible surface: 601.88  Positive charged surface: 287.714  Negative charged surface: 314.167  Volume: 328.5
  Hydrophobic surface: 473.12  Hydrophilic surface: 128.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.