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CHEMSTAR-ZINC04016765

 MMsINC code: MMs01087701
Type: Neutral
Formula: C14H11N5O5
SMILES:   O=C1Nc2c(N1)cc([N+](=O)[O-])c(NCc1ccccc1)c2[N+](=O)[O-]
InChI:   InChI=1/C14H11N5O5/c20-14-16-9-6-10(18(21)22)12(13(19(23)24)11(9)17-14)15-7-8-4-2-1-3-5-8/h1-6,15H,7H2,(H2,16,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.272 g/mol  logS: -4.75137  SlogP: 3.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243145  Sterimol/B1: 2.86275  Sterimol/B2: 3.20055  Sterimol/B3: 4.06091
  Sterimol/B4: 6.1571  Sterimol/L: 15.9089 
 
 Surface and Volume Properties
  Accessible surface: 505.595  Positive charged surface: 235.857  Negative charged surface: 269.738  Volume: 268
  Hydrophobic surface: 250.872  Hydrophilic surface: 254.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.