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PUBCHEM-ZINC03869866

 MMsINC code: MMs03078992
Type: Neutral
Formula: C9H14N5O7P
SMILES:   P(OCC(O)C(O)C1=NC2=C(NC(=NC2=O)N)NC1)(O)(O)=O
InChI:   InChI=1/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=3.71858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.213 g/mol  logS: -0.55598  SlogP: -4.5949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04118  Sterimol/B1: 2.38485  Sterimol/B2: 2.6636  Sterimol/B3: 3.73669
  Sterimol/B4: 6.67345  Sterimol/L: 16.562 
 
 Surface and Volume Properties
  Accessible surface: 526.66  Positive charged surface: 348.887  Negative charged surface: 177.773  Volume: 253.25
  Hydrophobic surface: 96.9302  Hydrophilic surface: 429.7298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03078993
PUBCHEM-ZINC03869866