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CHEMDIV-ZINC04956699

 MMsINC code: MMs00973357
Type: Neutral
Formula: C21H20N6O3
SMILES:   o1cccc1Cn1nnc2c1N=C(NC2=O)C1CCN(CC1)C(=O)c1ccccc1
InChI:   InChI=1/C21H20N6O3/c28-20-17-19(27(25-24-17)13-16-7-4-12-30-16)22-18(23-20)14-8-10-26(11-9-14)21(29)15-5-2-1-3-6-15/h1-7,12,14H,8-11,13H2,(H,22,23,28)

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Potential Energy
Epot(MMFF94)=90.6329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.43 g/mol  logS: -4.16875  SlogP: 2.5116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103871  Sterimol/B1: 2.75538  Sterimol/B2: 4.17334  Sterimol/B3: 5.91729
  Sterimol/B4: 7.02009  Sterimol/L: 17.9417 
 
 Surface and Volume Properties
  Accessible surface: 655.177  Positive charged surface: 372.579  Negative charged surface: 282.598  Volume: 364.25
  Hydrophobic surface: 483.035  Hydrophilic surface: 172.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.