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PUBCHEM-ZINC02611576

 MMsINC code: MMs02907031
Type: Neutral
Formula: C13H22N4O4
SMILES:   O=C1NC(=O)N(CCOC)C(NC(=O)CN(CC)CC)=C1
InChI:   InChI=1/C13H22N4O4/c1-4-16(5-2)9-12(19)14-10-8-11(18)15-13(20)17(10)6-7-21-3/h8H,4-7,9H2,1-3H3,(H,14,19)(H,15,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.343 g/mol  logS: -1.52934  SlogP: -0.516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150643  Sterimol/B1: 2.16349  Sterimol/B2: 4.95202  Sterimol/B3: 5.96707
  Sterimol/B4: 6.64597  Sterimol/L: 14.6291 
 
 Surface and Volume Properties
  Accessible surface: 553.859  Positive charged surface: 414.559  Negative charged surface: 139.3  Volume: 283.375
  Hydrophobic surface: 357.137  Hydrophilic surface: 196.722
 
 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


MMs02907032
PUBCHEM-ZINC02611576