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IFLAB-ZINC00055723

 MMsINC code: MMs01972369
Type: Neutral
Formula: C13H11N5O3
SMILES:   O=C1N(CCC(=O)Nc2nc[nH]n2)C(=O)c2c1cccc2
InChI:   InChI=1/C13H11N5O3/c19-10(16-13-14-7-15-17-13)5-6-18-11(20)8-3-1-2-4-9(8)12(18)21/h1-4,7H,5-6H2,(H2,14,15,16,17,19)

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Potential Energy
Epot(MMFF94)=19.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.263 g/mol  logS: -3.01332  SlogP: 0.4295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038131  Sterimol/B1: 2.72287  Sterimol/B2: 3.30619  Sterimol/B3: 3.55243
  Sterimol/B4: 4.6893  Sterimol/L: 17.4837 
 
 Surface and Volume Properties
  Accessible surface: 499.751  Positive charged surface: 309.601  Negative charged surface: 190.15  Volume: 246.125
  Hydrophobic surface: 287.901  Hydrophilic surface: 211.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.