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PUBCHEM-ZINC05277175

 MMsINC code: MMs03230724
Type: Neutral
Formula: C14H11N5O5
SMILES:   o1nc2c(n1)c([N+](=O)[O-])cc([N+](=O)[O-])c2Nc1ccc(cc1C)C
InChI:   InChI=1/C14H11N5O5/c1-7-3-4-9(8(2)5-7)15-12-10(18(20)21)6-11(19(22)23)13-14(12)17-24-16-13/h3-6,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.272 g/mol  logS: -5.6747  SlogP: 3.39964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836179  Sterimol/B1: 2.56637  Sterimol/B2: 2.63248  Sterimol/B3: 4.50653
  Sterimol/B4: 6.69939  Sterimol/L: 14.6677 
 
 Surface and Volume Properties
  Accessible surface: 496.206  Positive charged surface: 221.636  Negative charged surface: 274.57  Volume: 265.75
  Hydrophobic surface: 269.091  Hydrophilic surface: 227.115
 
 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.