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ASINEX-ZINC00076943

 MMsINC code: MMs00070263
Type: Neutral
Formula: C13H11N5O3
SMILES:   O=C1N(C(C(=O)Nc2nc[nH]n2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C13H11N5O3/c1-7(10(19)16-13-14-6-15-17-13)18-11(20)8-4-2-3-5-9(8)12(18)21/h2-7H,1H3,(H2,14,15,16,17,19)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=40.9327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.263 g/mol  logS: -3.45861  SlogP: 0.4279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828547  Sterimol/B1: 2.25321  Sterimol/B2: 2.40581  Sterimol/B3: 4.90484
  Sterimol/B4: 6.70073  Sterimol/L: 15.9453 
 
 Surface and Volume Properties
  Accessible surface: 485.567  Positive charged surface: 295.457  Negative charged surface: 190.11  Volume: 246.125
  Hydrophobic surface: 279.371  Hydrophilic surface: 206.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.