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PUBCHEM-ZINC05842845

 MMsINC code: MMs03411761
Type: Neutral
Formula: C14H13N5O3
SMILES:   O=C1N(c2nc([N+](=O)[O-])ccc2N(c2ncccc12)CC)C
InChI:   InChI=1/C14H13N5O3/c1-3-18-10-6-7-11(19(21)22)16-13(10)17(2)14(20)9-5-4-8-15-12(9)18/h4-8H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.29 g/mol  logS: -2.88959  SlogP: 2.1328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.370773  Sterimol/B1: 2.2615  Sterimol/B2: 2.91337  Sterimol/B3: 6.16822
  Sterimol/B4: 6.52454  Sterimol/L: 13.1096 
 
 Surface and Volume Properties
  Accessible surface: 488.677  Positive charged surface: 291.013  Negative charged surface: 197.664  Volume: 262.875
  Hydrophobic surface: 321.654  Hydrophilic surface: 167.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.