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PUBCHEM-ZINC00332369

 MMsINC code: MMs02656958
Type: Neutral
Formula: C11H14N4O2
SMILES:   O=C1N(C)C(=O)N(c2ncc(nc12)CCC)C
InChI:   InChI=1/C11H14N4O2/c1-4-5-7-6-12-9-8(13-7)10(16)15(3)11(17)14(9)2/h6H,4-5H2,1-3H3

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Potential Energy
Epot(MMFF94)=36.0475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -0.7042  SlogP: 1.07087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390776  Sterimol/B1: 2.44851  Sterimol/B2: 3.23524  Sterimol/B3: 4.06988
  Sterimol/B4: 5.17321  Sterimol/L: 13.3922 
 
 Surface and Volume Properties
  Accessible surface: 446.834  Positive charged surface: 352.208  Negative charged surface: 94.6263  Volume: 219
  Hydrophobic surface: 319.033  Hydrophilic surface: 127.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.