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IBS-ZINC05347074

 MMsINC code: MMs01942316
Type: Neutral
Formula: C18H18N4O3
SMILES:   o1c2ncnc(NCCN(C)C)c2c(c1-c1occc1)-c1occc1
InChI:   InChI=1/C18H18N4O3/c1-22(2)8-7-19-17-15-14(12-5-3-9-23-12)16(13-6-4-10-24-13)25-18(15)21-11-20-17/h3-6,9-11H,7-8H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=50.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.367 g/mol  logS: -6.45964  SlogP: 3.7163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326063  Sterimol/B1: 2.77704  Sterimol/B2: 3.76894  Sterimol/B3: 4.04326
  Sterimol/B4: 8.06003  Sterimol/L: 17.2314 
 
 Surface and Volume Properties
  Accessible surface: 594.586  Positive charged surface: 418.947  Negative charged surface: 169.398  Volume: 321.375
  Hydrophobic surface: 483.443  Hydrophilic surface: 111.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01942317
IBS-ZINC05347074