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PUBCHEM-ZINC06037014

 MMsINC code: MMs03506993
Type: Neutral
Formula: C9H10N4O4
SMILES:   O=C1NC(=O)Nc2ncc(nc12)C(O)C(O)C
InChI:   InChI=1/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h2-3,6,14-15H,1H3,(H2,10,12,13,16,17)/t3-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=43.8971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.203 g/mol  logS: 0.06559  SlogP: -0.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730445  Sterimol/B1: 3.25258  Sterimol/B2: 3.81006  Sterimol/B3: 3.95336
  Sterimol/B4: 4.80232  Sterimol/L: 13.2603 
 
 Surface and Volume Properties
  Accessible surface: 408.69  Positive charged surface: 264.708  Negative charged surface: 143.982  Volume: 194.75
  Hydrophobic surface: 112.409  Hydrophilic surface: 296.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.