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KEYORGANICS-ZINC01394224

 MMsINC code: MMs02101977
Type: Neutral
Formula: C12H16N4O3
SMILES:   O=C1NC(=O)N(C=C1C#N)C(C(C)(C)C)C(=O)NC
InChI:   InChI=1/C12H16N4O3/c1-12(2,3)8(10(18)14-4)16-6-7(5-13)9(17)15-11(16)19/h6,8H,1-4H3,(H,14,18)(H,15,17,19)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=83.5529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.285 g/mol  logS: -1.79911  SlogP: 0.106384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250997  Sterimol/B1: 2.99747  Sterimol/B2: 3.88231  Sterimol/B3: 4.1133
  Sterimol/B4: 6.34377  Sterimol/L: 13.1411 
 
 Surface and Volume Properties
  Accessible surface: 458.892  Positive charged surface: 295.623  Negative charged surface: 163.269  Volume: 243.375
  Hydrophobic surface: 218.064  Hydrophilic surface: 240.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.