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PUBCHEM-ZINC05224939

 MMsINC code: MMs03225447
Type: Neutral
Formula: C14H20N4O3
SMILES:   O1N(CC(O)C1)C(=O)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C14H20N4O3/c19-12-9-18(21-11-12)14(20)10-16-5-7-17(8-6-16)13-3-1-2-4-15-13/h1-4,12,19H,5-11H2/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=141.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.339 g/mol  logS: -0.67958  SlogP: -0.6617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0381184  Sterimol/B1: 2.38377  Sterimol/B2: 2.76135  Sterimol/B3: 3.93148
  Sterimol/B4: 5.69781  Sterimol/L: 18.181 
 
 Surface and Volume Properties
  Accessible surface: 539.847  Positive charged surface: 432.21  Negative charged surface: 107.637  Volume: 277.25
  Hydrophobic surface: 426.853  Hydrophilic surface: 112.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03225448
PUBCHEM-ZINC05224939