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ENAMINE-ZINC03528289

 MMsINC code: MMs01492444
Type: Neutral
Formula: C14H18N4O4
SMILES:   Oc1c(\C=N\N2C(=O)C(NC2=O)(CC)C)c(cnc1C)CO
InChI:   InChI=1/C14H18N4O4/c1-4-14(3)12(21)18(13(22)17-14)16-6-10-9(7-19)5-15-8(2)11(10)20/h5-6,19-20H,4,7H2,1-3H3,(H,17,22)/b16-6+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=96.2962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.322 g/mol  logS: -1.36214  SlogP: 0.90872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465558  Sterimol/B1: 2.50775  Sterimol/B2: 4.62754  Sterimol/B3: 4.7296
  Sterimol/B4: 6.03897  Sterimol/L: 15.2566 
 
 Surface and Volume Properties
  Accessible surface: 537.485  Positive charged surface: 373.992  Negative charged surface: 163.493  Volume: 278.5
  Hydrophobic surface: 301.365  Hydrophilic surface: 236.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01492445
ENAMINE-ZINC03528289