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ASINEX-ZINC04713409

 MMsINC code: MMs00362907
Type: Neutral
Formula: C12H18N4O6
SMILES:   OCCN(C)c1cc(N(CCO)C)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H18N4O6/c1-13(3-5-17)9-7-10(14(2)4-6-18)12(16(21)22)8-11(9)15(19)20/h7-8,17-18H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.298 g/mol  logS: -2.41508  SlogP: 0.36  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246003  Sterimol/B1: 2.25923  Sterimol/B2: 2.29235  Sterimol/B3: 6.40117
  Sterimol/B4: 6.66432  Sterimol/L: 12.839 
 
 Surface and Volume Properties
  Accessible surface: 500.867  Positive charged surface: 346.569  Negative charged surface: 154.298  Volume: 272.375
  Hydrophobic surface: 281.689  Hydrophilic surface: 219.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.