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ENAMINE-ZINC03177243

 MMsINC code: MMs01296240
Type: Neutral
Formula: C15H18N4O2
SMILES:   OC=1N=C(NNC=1C(=O)c1ccncc1)C1CCCCC1
InChI:   InChI=1/C15H18N4O2/c20-13(10-6-8-16-9-7-10)12-15(21)17-14(19-18-12)11-4-2-1-3-5-11/h6-9,11,18,21H,1-5H2,(H,17,19)

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Potential Energy
Epot(MMFF94)=94.3345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.335 g/mol  logS: -2.70105  SlogP: 2.078  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.082092  Sterimol/B1: 3.47061  Sterimol/B2: 3.84731  Sterimol/B3: 4.00178
  Sterimol/B4: 4.82657  Sterimol/L: 16.1555 
 
 Surface and Volume Properties
  Accessible surface: 514.431  Positive charged surface: 392.025  Negative charged surface: 122.406  Volume: 268.875
  Hydrophobic surface: 361.025  Hydrophilic surface: 153.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.