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NCID-ZINC05103888

 MMsINC code: MMs02440226
Type: Neutral
Formula: C10H12N4O6
SMILES:   O1C(C(O)C(O)C1CO)c1n[nH]c2c1N=CN(O)C2=O
InChI:   InChI=1/C10H12N4O6/c15-1-3-7(16)8(17)9(20-3)5-4-6(13-12-5)10(18)14(19)2-11-4/h2-3,7-9,15-17,19H,1H2,(H,12,13)/t3-,7+,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=111.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.228 g/mol  logS: -0.29042  SlogP: -1.836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114316  Sterimol/B1: 2.38973  Sterimol/B2: 2.85096  Sterimol/B3: 4.45802
  Sterimol/B4: 5.68443  Sterimol/L: 13.5518 
 
 Surface and Volume Properties
  Accessible surface: 459.818  Positive charged surface: 314.818  Negative charged surface: 144.999  Volume: 223.75
  Hydrophobic surface: 118.551  Hydrophilic surface: 341.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.