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IBS-ZINC06669611

 MMsINC code: MMs01964971
Type: Neutral
Formula: C21H19N5O2
SMILES:   O=C1N(N=C(CC1)C(=O)Nc1n(nc(c1)C)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H19N5O2/c1-15-14-19(25(23-15)16-8-4-2-5-9-16)22-21(28)18-12-13-20(27)26(24-18)17-10-6-3-7-11-17/h2-11,14H,12-13H2,1H3,(H,22,28)

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Potential Energy
Epot(MMFF94)=147.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.416 g/mol  logS: -4.70669  SlogP: 3.30222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428308  Sterimol/B1: 2.66984  Sterimol/B2: 3.73162  Sterimol/B3: 4.01851
  Sterimol/B4: 8.85814  Sterimol/L: 16.2346 
 
 Surface and Volume Properties
  Accessible surface: 631.54  Positive charged surface: 357.06  Negative charged surface: 274.48  Volume: 352.875
  Hydrophobic surface: 547.031  Hydrophilic surface: 84.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.