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NCID-ZINC05012509

 MMsINC code: MMs02428053
Type: Tautomer
Formula: C11H17N3O3
SMILES:   O=C\1N(CCCCCC)C(=O)NC(=O)/C/1=C/N
InChI:   InChI=1/C11H17N3O3/c1-2-3-4-5-6-14-10(16)8(7-12)9(15)13-11(14)17/h7H,2-6,12H2,1H3,(H,13,15,17)/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.49425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.275 g/mol  logS: -2.46996  SlogP: 0.4877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570638  Sterimol/B1: 2.32973  Sterimol/B2: 3.24504  Sterimol/B3: 4.34594
  Sterimol/B4: 5.15928  Sterimol/L: 15.7199 
 
 Surface and Volume Properties
  Accessible surface: 473.328  Positive charged surface: 327.548  Negative charged surface: 145.781  Volume: 227
  Hydrophobic surface: 260.925  Hydrophilic surface: 212.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02428052
NCID-ZINC05012509