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NCID-ZINC01561145

 MMsINC code: MMs02223370
Type: Neutral
Formula: C13H21N3O2
SMILES:   O=C1NC(=O)NC=C1\C=N\C(CC(C)(C)C)(C)C
InChI:   InChI=1/C13H21N3O2/c1-12(2,3)8-13(4,5)15-7-9-6-14-11(18)16-10(9)17/h6-7H,8H2,1-5H3,(H2,14,16,17,18)/b15-7+

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Potential Energy
Epot(MMFF94)=92.5883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.33 g/mol  logS: -3.27902  SlogP: 1.9953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132904  Sterimol/B1: 2.79461  Sterimol/B2: 3.52476  Sterimol/B3: 3.81021
  Sterimol/B4: 6.18401  Sterimol/L: 13.3901 
 
 Surface and Volume Properties
  Accessible surface: 459.339  Positive charged surface: 312.334  Negative charged surface: 147.006  Volume: 250.375
  Hydrophobic surface: 246.62  Hydrophilic surface: 212.719
 
 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.