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IBS-ZINC05202981

 MMsINC code: MMs01929072
Type: Neutral
Formula: C21H20N4
SMILES:   n12ncc(c1N=C(C)C(C)=C2NCc1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H20N4/c1-15-16(2)24-21-19(18-11-7-4-8-12-18)14-23-25(21)20(15)22-13-17-9-5-3-6-10-17/h3-12,14,22H,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=121.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -5.24353  SlogP: 4.9008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551121  Sterimol/B1: 2.78265  Sterimol/B2: 3.28408  Sterimol/B3: 3.95073
  Sterimol/B4: 7.79719  Sterimol/L: 18.3866 
 
 Surface and Volume Properties
  Accessible surface: 616.086  Positive charged surface: 377.552  Negative charged surface: 238.534  Volume: 336.25
  Hydrophobic surface: 593.141  Hydrophilic surface: 22.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.