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IBS-ZINC02441081

 MMsINC code: MMs01865481
Type: Neutral
Formula: C15H13N5O
SMILES:   O=C(Nc1nc([nH]n1)-c1ccccc1N)c1ccccc1
InChI:   InChI=1/C15H13N5O/c16-12-9-5-4-8-11(12)13-17-15(20-19-13)18-14(21)10-6-2-1-3-7-10/h1-9H,16H2,(H2,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=64.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.303 g/mol  logS: -4.96165  SlogP: 2.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000439454  Sterimol/B1: 2.16173  Sterimol/B2: 2.19744  Sterimol/B3: 3.55048
  Sterimol/B4: 4.80801  Sterimol/L: 17.5554 
 
 Surface and Volume Properties
  Accessible surface: 512.867  Positive charged surface: 296.595  Negative charged surface: 216.272  Volume: 260.5
  Hydrophobic surface: 360.841  Hydrophilic surface: 152.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.