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CHEMDIV-ZINC06737567

 MMsINC code: MMs01005814
Type: Neutral
Formula: C12H17N3O3
SMILES:   OC(=O)CCC(=O)Nc1cccnc1NCCC
InChI:   InChI=1/C12H17N3O3/c1-2-7-13-12-9(4-3-8-14-12)15-10(16)5-6-11(17)18/h3-4,8H,2,5-7H2,1H3,(H,13,14)(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=36.0981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.286 g/mol  logS: -0.72521  SlogP: 1.7068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217067  Sterimol/B1: 2.55562  Sterimol/B2: 2.69651  Sterimol/B3: 2.92712
  Sterimol/B4: 8.30629  Sterimol/L: 15.7889 
 
 Surface and Volume Properties
  Accessible surface: 505.846  Positive charged surface: 365.673  Negative charged surface: 140.174  Volume: 241.125
  Hydrophobic surface: 324.169  Hydrophilic surface: 181.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01005815
CHEMDIV-ZINC06737567