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NANOSIN-ZINC01508303

 MMsINC code: MMs02195764
Type: Neutral
Formula: C20H12N4O2
SMILES:   O=[N+]([O-])c1ccccc1-n1nc2c3c(cc4c(c3)cccc4)ccc2n1
InChI:   InChI=1/C20H12N4O2/c25-24(26)19-8-4-3-7-18(19)23-21-17-10-9-15-11-13-5-1-2-6-14(13)12-16(15)20(17)22-23/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.342 g/mol  logS: -7.42052  SlogP: 4.6351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649628  Sterimol/B1: 3.5847  Sterimol/B2: 3.94249  Sterimol/B3: 5.0173
  Sterimol/B4: 6.82951  Sterimol/L: 17.165 
 
 Surface and Volume Properties
  Accessible surface: 554.087  Positive charged surface: 244.672  Negative charged surface: 289.132  Volume: 306.125
  Hydrophobic surface: 454.837  Hydrophilic surface: 99.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.