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IBS-ZINC05572755

 MMsINC code: MMs01956450
Type: Neutral
Formula: C18H20N4
SMILES:   n12ncc(c1N=C(C=C2NC1CCCC1)C)-c1ccccc1
InChI:   InChI=1/C18H20N4/c1-13-11-17(21-15-9-5-6-10-15)22-18(20-13)16(12-19-22)14-7-3-2-4-8-14/h2-4,7-8,11-12,15,21H,5-6,9-10H2,1H3

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Potential Energy
Epot(MMFF94)=99.8954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.386 g/mol  logS: -4.4146  SlogP: 3.9867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533175  Sterimol/B1: 1.969  Sterimol/B2: 2.87207  Sterimol/B3: 4.12387
  Sterimol/B4: 8.13321  Sterimol/L: 17.0317 
 
 Surface and Volume Properties
  Accessible surface: 562.382  Positive charged surface: 378.986  Negative charged surface: 183.396  Volume: 299.25
  Hydrophobic surface: 523.835  Hydrophilic surface: 38.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.