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PUBCHEM-ZINC05832318

 MMsINC code: MMs03406137
Type: Neutral
Formula: C9H13N6O4P
SMILES:   P(O)(O)(=O)COCC(Nn1c2ncnc(N)c2nc1)=C
InChI:   InChI=1/C9H13N6O4P/c1-6(2-19-5-20(16,17)18)14-15-4-13-7-8(10)11-3-12-9(7)15/h3-4,14H,1-2,5H2,(H2,10,11,12)(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=45.9894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.215 g/mol  logS: -0.83578  SlogP: -1.4527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102424  Sterimol/B1: 2.3824  Sterimol/B2: 2.40347  Sterimol/B3: 4.87053
  Sterimol/B4: 6.47431  Sterimol/L: 14.8087 
 
 Surface and Volume Properties
  Accessible surface: 510.097  Positive charged surface: 342.132  Negative charged surface: 167.965  Volume: 242.625
  Hydrophobic surface: 158.453  Hydrophilic surface: 351.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.