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NCID-ZINC01590681

 MMsINC code: MMs02245554
Type: Neutral
Formula: C12H25N4O2P+2
SMILES:   P(Oc1ccccc1)(=O)(N[N+](C)(C)C)N[N+](C)(C)C
InChI:   InChI=1/C12H25N4O2P/c1-15(2,3)13-19(17,14-16(4,5)6)18-12-10-8-7-9-11-12/h7-11H,1-6H3,(H2,13,14,17)/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=265.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.332 g/mol  logS: -0.77762  SlogP: 0.5249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125109  Sterimol/B1: 2.1487  Sterimol/B2: 3.23063  Sterimol/B3: 3.47403
  Sterimol/B4: 7.786  Sterimol/L: 13.5666 
 
 Surface and Volume Properties
  Accessible surface: 481.602  Positive charged surface: 375.762  Negative charged surface: 105.84  Volume: 278.5
  Hydrophobic surface: 353.448  Hydrophilic surface: 128.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.