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ENAMINE-ZINC07006990

 MMsINC code: MMs01719764
Type: Neutral
Formula: C13H18N4O3
SMILES:   O(C(=O)c1nccnc1N)CC(=O)N1CCCCC1C
InChI:   InChI=1/C13H18N4O3/c1-9-4-2-3-7-17(9)10(18)8-20-13(19)11-12(14)16-6-5-15-11/h5-6,9H,2-4,7-8H2,1H3,(H2,14,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=106.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.312 g/mol  logS: -0.58333  SlogP: 0.6166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297657  Sterimol/B1: 2.17479  Sterimol/B2: 3.13884  Sterimol/B3: 3.15203
  Sterimol/B4: 6.71369  Sterimol/L: 15.7471 
 
 Surface and Volume Properties
  Accessible surface: 514.847  Positive charged surface: 404.58  Negative charged surface: 110.267  Volume: 259.375
  Hydrophobic surface: 339.341  Hydrophilic surface: 175.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.