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CHEMBLOCK-ZINC04115341

 MMsINC code: MMs00542479
Type: Neutral
Formula: C18H20N4O
SMILES:   OCCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C=1)CCC
InChI:   InChI=1/C18H20N4O/c1-2-6-13-11-17(20-9-5-10-23)22-16-8-4-3-7-15(16)21-18(22)14(13)12-19/h3-4,7-8,11,20,23H,2,5-6,9-10H2,1H3

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Potential Energy
Epot(MMFF94)=73.4562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -4.29993  SlogP: 2.89758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395971  Sterimol/B1: 2.46192  Sterimol/B2: 3.26082  Sterimol/B3: 7.0079
  Sterimol/B4: 7.54522  Sterimol/L: 14.3538 
 
 Surface and Volume Properties
  Accessible surface: 582.353  Positive charged surface: 371.323  Negative charged surface: 211.03  Volume: 307.125
  Hydrophobic surface: 414.845  Hydrophilic surface: 167.508
 
 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.