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NCID-ZINC01629780

 MMsINC code: MMs02275186
Type: Neutral
Formula: C11H18N5O3P
SMILES:   P(OCC)(OCC)(=O)CCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H18N5O3P/c1-3-18-20(17,19-4-2)6-5-16-8-15-9-10(12)13-7-14-11(9)16/h7-8H,3-6H2,1-2H3,(H2,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.271 g/mol  logS: -2.07335  SlogP: 0.8708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093513  Sterimol/B1: 2.4712  Sterimol/B2: 2.49244  Sterimol/B3: 5.2555
  Sterimol/B4: 7.4756  Sterimol/L: 15.9061 
 
 Surface and Volume Properties
  Accessible surface: 552.569  Positive charged surface: 418.278  Negative charged surface: 134.291  Volume: 267.875
  Hydrophobic surface: 314.312  Hydrophilic surface: 238.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.