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IBS-ZINC06764195

 MMsINC code: MMs01971503
Type: Neutral
Formula: C21H23N5O
SMILES:   Oc1ccccc1-c1nc-2n(n1)C=Nc1n(c(C)c(c1-2)C)C1CCCCC1
InChI:   InChI=1/C21H23N5O/c1-13-14(2)26(15-8-4-3-5-9-15)20-18(13)21-23-19(24-25(21)12-22-20)16-10-6-7-11-17(16)27/h6-7,10-12,15,27H,3-5,8-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=99.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.449 g/mol  logS: -6.03697  SlogP: 4.85824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353916  Sterimol/B1: 2.2687  Sterimol/B2: 3.58998  Sterimol/B3: 3.67651
  Sterimol/B4: 7.9052  Sterimol/L: 18.3122 
 
 Surface and Volume Properties
  Accessible surface: 621.767  Positive charged surface: 428.598  Negative charged surface: 193.169  Volume: 354.75
  Hydrophobic surface: 525.018  Hydrophilic surface: 96.749
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.