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PUBCHEM-ZINC05842044

 MMsINC code: MMs03411315
Type: Neutral
Formula: C14H13N5O3
SMILES:   O=C1N(c2cc([N+](=O)[O-])cnc2N(c2ncccc12)CC)C
InChI:   InChI=1/C14H13N5O3/c1-3-18-12-10(5-4-6-15-12)14(20)17(2)11-7-9(19(21)22)8-16-13(11)18/h4-8H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.29 g/mol  logS: -2.57833  SlogP: 2.1328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.366534  Sterimol/B1: 2.20318  Sterimol/B2: 2.83935  Sterimol/B3: 6.03165
  Sterimol/B4: 6.45084  Sterimol/L: 12.9701 
 
 Surface and Volume Properties
  Accessible surface: 486.051  Positive charged surface: 300.584  Negative charged surface: 185.467  Volume: 261.875
  Hydrophobic surface: 326.181  Hydrophilic surface: 159.87
 
 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.