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PUBCHEM-ZINC03646331

 MMsINC code: MMs03032929
Type: Neutral
Formula: C9H11N5O4
SMILES:   Oc1nc2c(nc1C(O)C(O)C)NC(=NC2=O)N
InChI:   InChI=1/C9H11N5O4/c1-2(15)5(16)3-7(17)12-4-6(11-3)13-9(10)14-8(4)18/h2,5,15-16H,1H3,(H,12,17)(H3,10,11,13,14,18)/t2-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=48.8958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.218 g/mol  logS: -0.08448  SlogP: -1.4277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756792  Sterimol/B1: 2.8228  Sterimol/B2: 3.52329  Sterimol/B3: 3.84
  Sterimol/B4: 5.54253  Sterimol/L: 13.2362 
 
 Surface and Volume Properties
  Accessible surface: 435.362  Positive charged surface: 291.23  Negative charged surface: 144.131  Volume: 208.625
  Hydrophobic surface: 75.9077  Hydrophilic surface: 359.4543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.