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IFLAB-ZINC04033781

 MMsINC code: MMs02008882
Type: Neutral
Formula: C10H15N3O2
SMILES:   O=C1N(C)C(=O)NC(N2CCCCC2)=C1
InChI:   InChI=1/C10H15N3O2/c1-12-9(14)7-8(11-10(12)15)13-5-3-2-4-6-13/h7H,2-6H2,1H3,(H,11,15)

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Potential Energy
Epot(MMFF94)=-16.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.249 g/mol  logS: -1.31386  SlogP: 0.4953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069896  Sterimol/B1: 3.03119  Sterimol/B2: 3.65214  Sterimol/B3: 3.79198
  Sterimol/B4: 4.00134  Sterimol/L: 12.5278 
 
 Surface and Volume Properties
  Accessible surface: 404.89  Positive charged surface: 307.472  Negative charged surface: 97.4187  Volume: 198.375
  Hydrophobic surface: 285.939  Hydrophilic surface: 118.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.