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ENAMINE-ZINC03200506

 MMsINC code: MMs01304185
Type: Neutral
Formula: C12H25N4OP
SMILES:   P(=O)(N(CC)CC)(N(CC)CC)c1nccn1C
InChI:   InChI=1/C12H25N4OP/c1-6-15(7-2)18(17,16(8-3)9-4)12-13-10-11-14(12)5/h10-11H,6-9H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.333 g/mol  logS: -0.88067  SlogP: 1.2111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30496  Sterimol/B1: 2.51926  Sterimol/B2: 3.68001  Sterimol/B3: 5.52608
  Sterimol/B4: 6.27811  Sterimol/L: 11.2454 
 
 Surface and Volume Properties
  Accessible surface: 475.257  Positive charged surface: 373.291  Negative charged surface: 101.966  Volume: 279
  Hydrophobic surface: 373.291  Hydrophilic surface: 101.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.