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NCID-ZINC01570713

 MMsINC code: MMs02230983
Type: Neutral
Formula: C10H13N3O4
SMILES:   O=C1N=C(N)C=CN1C(CC(CO)C=O)C=O
InChI:   InChI=1/C10H13N3O4/c11-9-1-2-13(10(17)12-9)8(6-16)3-7(4-14)5-15/h1-2,4,6-8,15H,3,5H2,(H2,11,12,17)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=28.3179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.231 g/mol  logS: -0.32863  SlogP: -0.9421  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221055  Sterimol/B1: 3.15032  Sterimol/B2: 3.93279  Sterimol/B3: 4.83539
  Sterimol/B4: 5.60078  Sterimol/L: 11.5142 
 
 Surface and Volume Properties
  Accessible surface: 423.111  Positive charged surface: 280.537  Negative charged surface: 142.574  Volume: 210.5
  Hydrophobic surface: 166.515  Hydrophilic surface: 256.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.