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MAYBRIDGE-ZINC00081344

 MMsINC code: MMs02128921
Type: Neutral
Formula: C17H12N4O3
SMILES:   O=C1c2c(n(nc2C)-c2ccc([N+](=O)[O-])cc2)Nc2c1cccc2
InChI:   InChI=1/C17H12N4O3/c1-10-15-16(22)13-4-2-3-5-14(13)18-17(15)20(19-10)11-6-8-12(9-7-11)21(23)24/h2-9H,1H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.308 g/mol  logS: -5.0013  SlogP: 3.37692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291257  Sterimol/B1: 2.2016  Sterimol/B2: 2.6929  Sterimol/B3: 2.96804
  Sterimol/B4: 9.60694  Sterimol/L: 15.7355 
 
 Surface and Volume Properties
  Accessible surface: 527.971  Positive charged surface: 240.728  Negative charged surface: 287.242  Volume: 283
  Hydrophobic surface: 397.793  Hydrophilic surface: 130.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.