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IBS-ZINC02449914

 MMsINC code: MMs01868144
Type: Neutral
Formula: C18H20N4O
SMILES:   O1CCCC1CNC=1n2ncc(c2N=C(C=1)C)-c1ccccc1
InChI:   InChI=1/C18H20N4O/c1-13-10-17(19-11-15-8-5-9-23-15)22-18(21-13)16(12-20-22)14-6-3-2-4-7-14/h2-4,6-7,10,12,15,19H,5,8-9,11H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=110.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -4.1537  SlogP: 3.2231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295044  Sterimol/B1: 2.03013  Sterimol/B2: 2.56303  Sterimol/B3: 3.53854
  Sterimol/B4: 8.18079  Sterimol/L: 18.4187 
 
 Surface and Volume Properties
  Accessible surface: 588.841  Positive charged surface: 410.479  Negative charged surface: 178.362  Volume: 308.625
  Hydrophobic surface: 536.258  Hydrophilic surface: 52.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.