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ASINEX-ZINC04453995

 MMsINC code: MMs00337962
Type: Ionized
Formula: C10H10N3O4-
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)/p-1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=40.1268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.207 g/mol  logS: -1.18205  SlogP: -1.6152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450314  Sterimol/B1: 2.77139  Sterimol/B2: 3.30002  Sterimol/B3: 3.74252
  Sterimol/B4: 4.6721  Sterimol/L: 14.0647 
 
 Surface and Volume Properties
  Accessible surface: 422.872  Positive charged surface: 235.142  Negative charged surface: 187.73  Volume: 197.5
  Hydrophobic surface: 164.358  Hydrophilic surface: 258.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00337961
ASINEX-ZINC04453995