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PUBCHEM-ZINC06119110

 MMsINC code: MMs03548085
Type: Neutral
Formula: C10H13N4O4P
SMILES:   P1(OCC(OC1)Cn1c2c(nc1)c(ncc2)N)(O)=O
InChI:   InChI=1/C10H13N4O4P/c11-10-9-8(1-2-12-10)14(5-13-9)3-7-4-18-19(15,16)6-17-7/h1-2,5,7H,3-4,6H2,(H2,11,12)(H,15,16)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=39.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.212 g/mol  logS: -0.14523  SlogP: -0.232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131959  Sterimol/B1: 2.1284  Sterimol/B2: 3.24934  Sterimol/B3: 4.77219
  Sterimol/B4: 5.40921  Sterimol/L: 13.9326 
 
 Surface and Volume Properties
  Accessible surface: 463.499  Positive charged surface: 340.329  Negative charged surface: 123.17  Volume: 233.125
  Hydrophobic surface: 246.55  Hydrophilic surface: 216.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.