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ENAMINE-ZINC03313658

 MMsINC code: MMs01365509
Type: Neutral
Formula: C12H18N4O5
SMILES:   O=C1N(CN2CCN(CC2)CCO)C(=O)NC(=C1)C(O)=O
InChI:   InChI=1/C12H18N4O5/c17-6-5-14-1-3-15(4-2-14)8-16-10(18)7-9(11(19)20)13-12(16)21/h7,17H,1-6,8H2,(H,13,21)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.299 g/mol  logS: -0.04928  SlogP: -1.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916954  Sterimol/B1: 2.81061  Sterimol/B2: 3.0439  Sterimol/B3: 4.35152
  Sterimol/B4: 5.55606  Sterimol/L: 15.6541 
 
 Surface and Volume Properties
  Accessible surface: 508.771  Positive charged surface: 376.626  Negative charged surface: 132.146  Volume: 260
  Hydrophobic surface: 264.496  Hydrophilic surface: 244.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: no related molecules available.