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AURORAFEINCHEMIE-ZINC03985045

 MMsINC code: MMs00459868
Type: Neutral
Formula: C13H20N4O2
SMILES:   O=C1N(CCCn2ccnc2)C(=O)NC1CC(C)C
InChI:   InChI=1/C13H20N4O2/c1-10(2)8-11-12(18)17(13(19)15-11)6-3-5-16-7-4-14-9-16/h4,7,9-11H,3,5-6,8H2,1-2H3,(H,15,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=3.57944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.329 g/mol  logS: -2.08825  SlogP: 1.5061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812802  Sterimol/B1: 2.05932  Sterimol/B2: 3.72073  Sterimol/B3: 4.13388
  Sterimol/B4: 6.19153  Sterimol/L: 15.3592 
 
 Surface and Volume Properties
  Accessible surface: 521.001  Positive charged surface: 376.034  Negative charged surface: 144.967  Volume: 261.125
  Hydrophobic surface: 341.861  Hydrophilic surface: 179.14
 
 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.