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NCID-ZINC05618831

 MMsINC code: MMs02481144
Type: Neutral
Formula: C10H13N3O4
SMILES:   OC1C(O)C(N2C=CC(=NC2=O)N)C=C1CO
InChI:   InChI=1/C10H13N3O4/c11-7-1-2-13(10(17)12-7)6-3-5(4-14)8(15)9(6)16/h1-3,6,8-9,14-16H,4H2,(H2,11,12,17)/t6-,8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=35.7726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.231 g/mol  logS: -0.56445  SlogP: -1.6844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111669  Sterimol/B1: 2.68501  Sterimol/B2: 4.14775  Sterimol/B3: 4.50539
  Sterimol/B4: 4.88861  Sterimol/L: 12.7333 
 
 Surface and Volume Properties
  Accessible surface: 428.448  Positive charged surface: 296.906  Negative charged surface: 131.541  Volume: 207
  Hydrophobic surface: 155.02  Hydrophilic surface: 273.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.