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PUBCHEM-ZINC06594005

 MMsINC code: MMs03812437
Type: Neutral
Formula: C12H20N4O3
SMILES:   OC=1N(C)C(=O)NC(=O)C=1\C=N\CCN(CC)CC
InChI:   InChI=1/C12H20N4O3/c1-4-16(5-2)7-6-13-8-9-10(17)14-12(19)15(3)11(9)18/h8,18H,4-7H2,1-3H3,(H,14,17,19)/b13-8+

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Potential Energy
Epot(MMFF94)=19.6803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.317 g/mol  logS: -0.95957  SlogP: 0.3502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744693  Sterimol/B1: 2.02378  Sterimol/B2: 2.29499  Sterimol/B3: 4.69094
  Sterimol/B4: 6.14749  Sterimol/L: 15.8698 
 
 Surface and Volume Properties
  Accessible surface: 521.228  Positive charged surface: 403.278  Negative charged surface: 117.951  Volume: 260.5
  Hydrophobic surface: 313.296  Hydrophilic surface: 207.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03812438
PUBCHEM-ZINC06594005