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IBS-ZINC05246719

 MMsINC code: MMs01934240
Type: Neutral
Formula: C18H15N5
SMILES:   n12ncc(c1N=C(C=C2NN)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H15N5/c19-22-17-11-16(14-9-5-2-6-10-14)21-18-15(12-20-23(17)18)13-7-3-1-4-8-13/h1-12,22H,19H2

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Potential Energy
Epot(MMFF94)=129.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.353 g/mol  logS: -5.12357  SlogP: 2.9462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338132  Sterimol/B1: 2.49486  Sterimol/B2: 2.84527  Sterimol/B3: 3.3438
  Sterimol/B4: 9.55947  Sterimol/L: 14.311 
 
 Surface and Volume Properties
  Accessible surface: 546.273  Positive charged surface: 317.652  Negative charged surface: 228.621  Volume: 295.5
  Hydrophobic surface: 429.199  Hydrophilic surface: 117.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.