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ASINEX-ZINC04453996

 MMsINC code: MMs00337963
Type: Neutral
Formula: C10H11N3O4
SMILES:   OC(C(O)C(O)=O)c1[nH]c2c(n1)cc(N)cc2
InChI:   InChI=1/C10H11N3O4/c11-4-1-2-5-6(3-4)13-9(12-5)7(14)8(15)10(16)17/h1-3,7-8,14-15H,11H2,(H,12,13)(H,16,17)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=52.7328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.215 g/mol  logS: -0.9216  SlogP: -0.2805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228036  Sterimol/B1: 2.80391  Sterimol/B2: 3.21311  Sterimol/B3: 3.27845
  Sterimol/B4: 4.66778  Sterimol/L: 14.3757 
 
 Surface and Volume Properties
  Accessible surface: 428.494  Positive charged surface: 270.717  Negative charged surface: 157.777  Volume: 202
  Hydrophobic surface: 169.756  Hydrophilic surface: 258.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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


MMs00337964
ASINEX-ZINC04453996