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PUBCHEM-ZINC02611577

 MMsINC code: MMs02907033
Type: Neutral
Formula: C13H20N4O4
SMILES:   O=C1NC(=O)N(CCOC)C(NC(=O)CN2CCCC2)=C1
InChI:   InChI=1/C13H20N4O4/c1-21-7-6-17-10(8-11(18)15-13(17)20)14-12(19)9-16-4-2-3-5-16/h8H,2-7,9H2,1H3,(H,14,19)(H,15,18,20)

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Potential Energy
Epot(MMFF94)=40.9849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.327 g/mol  logS: -1.4273  SlogP: -0.762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643258  Sterimol/B1: 2.50456  Sterimol/B2: 2.5068  Sterimol/B3: 4.28229
  Sterimol/B4: 8.32533  Sterimol/L: 15.1323 
 
 Surface and Volume Properties
  Accessible surface: 538.778  Positive charged surface: 417.297  Negative charged surface: 121.481  Volume: 273.25
  Hydrophobic surface: 384.29  Hydrophilic surface: 154.488
 
 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


MMs02907034
PUBCHEM-ZINC02611577