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ENAMINE-ZINC02663434

 MMsINC code: MMs01283750
Type: Neutral
Formula: C13H16N4O2
SMILES:   o1c(nnc1NC(=O)NCCCC)-c1ccccc1
InChI:   InChI=1/C13H16N4O2/c1-2-3-9-14-12(18)15-13-17-16-11(19-13)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,14,15,17,18)

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Potential Energy
Epot(MMFF94)=11.4399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.297 g/mol  logS: -5.04116  SlogP: 2.6582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00662288  Sterimol/B1: 2.37512  Sterimol/B2: 2.3755  Sterimol/B3: 3.5036
  Sterimol/B4: 4.07322  Sterimol/L: 19.7881 
 
 Surface and Volume Properties
  Accessible surface: 528.434  Positive charged surface: 343.264  Negative charged surface: 185.17  Volume: 250.75
  Hydrophobic surface: 359.612  Hydrophilic surface: 168.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.