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CHEMDIV-ZINC02467151

 MMsINC code: MMs00878561
Type: Neutral
Formula: C18H21N5O2
SMILES:   O=C1N(C2CCCCC2)C(=O)Nc2nc3cc(N(C)C)ccc3nc12
InChI:   InChI=1/C18H21N5O2/c1-22(2)12-8-9-13-14(10-12)20-16-15(19-13)17(24)23(18(25)21-16)11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3,(H,20,21,25)

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Potential Energy
Epot(MMFF94)=82.2121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.399 g/mol  logS: -2.99384  SlogP: 3.0162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030482  Sterimol/B1: 3.62319  Sterimol/B2: 3.6255  Sterimol/B3: 3.80098
  Sterimol/B4: 4.6888  Sterimol/L: 18.7966 
 
 Surface and Volume Properties
  Accessible surface: 573.44  Positive charged surface: 426.976  Negative charged surface: 146.464  Volume: 317.75
  Hydrophobic surface: 428.561  Hydrophilic surface: 144.879
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.