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CHEMBRIDGE-ZINC03879020

 MMsINC code: MMs00756068
Type: Neutral
Formula: C18H11N5O5
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2Nc1ccc(cc1)-c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C18H11N5O5/c24-22(25)14-7-3-12(4-8-14)11-1-5-13(6-2-11)19-15-9-10-16(23(26)27)18-17(15)20-28-21-18/h1-10,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.316 g/mol  logS: -7.46669  SlogP: 4.4498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228059  Sterimol/B1: 2.60982  Sterimol/B2: 2.80106  Sterimol/B3: 3.30219
  Sterimol/B4: 6.9336  Sterimol/L: 19.122 
 
 Surface and Volume Properties
  Accessible surface: 577.505  Positive charged surface: 220.992  Negative charged surface: 346.155  Volume: 312.5
  Hydrophobic surface: 307.127  Hydrophilic surface: 270.378
 
 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.