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PUBCHEM-ZINC05643841

 MMsINC code: MMs03333032
Type: Neutral
Formula: C12H20N4O3
SMILES:   O=C1N(C)C(=O)N(C)C(NC(=O)CN(CC)CC)=C1
InChI:   InChI=1/C12H20N4O3/c1-5-16(6-2)8-10(17)13-9-7-11(18)15(4)12(19)14(9)3/h7H,5-6,8H2,1-4H3,(H,13,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.317 g/mol  logS: -1.28071  SlogP: -0.1904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112203  Sterimol/B1: 2.135  Sterimol/B2: 3.82548  Sterimol/B3: 3.86339
  Sterimol/B4: 6.41446  Sterimol/L: 14.4876 
 
 Surface and Volume Properties
  Accessible surface: 505.21  Positive charged surface: 384.521  Negative charged surface: 120.689  Volume: 258
  Hydrophobic surface: 349.875  Hydrophilic surface: 155.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03333033
PUBCHEM-ZINC05643841