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PUBCHEM-ZINC01633694

 MMsINC code: MMs02817104
Type: Neutral
Formula: C14H16N5O4P
SMILES:   P(O)(O)(=O)C(OCCn1c2ncnc(N)c2nc1)c1ccccc1
InChI:   InChI=1/C14H16N5O4P/c15-12-11-13(17-8-16-12)19(9-18-11)6-7-23-14(24(20,21)22)10-4-2-1-3-5-10/h1-5,8-9,14H,6-7H2,(H2,15,16,17)(H2,20,21,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=40.6676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.287 g/mol  logS: -2.51984  SlogP: 0.5933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738011  Sterimol/B1: 3.48672  Sterimol/B2: 3.86412  Sterimol/B3: 4.26672
  Sterimol/B4: 5.61541  Sterimol/L: 17.5389 
 
 Surface and Volume Properties
  Accessible surface: 572.504  Positive charged surface: 379.196  Negative charged surface: 193.308  Volume: 297.375
  Hydrophobic surface: 307.76  Hydrophilic surface: 264.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.