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CHEMDIV-ZINC06769820

 MMsINC code: MMs01018692
Type: Neutral
Formula: C14H20N4O3
SMILES:   O1CCN(CC1)c1nc(C2CCNCC2)c(cn1)C(O)=O
InChI:   InChI=1/C14H20N4O3/c19-13(20)11-9-16-14(18-5-7-21-8-6-18)17-12(11)10-1-3-15-4-2-10/h9-10,15H,1-8H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.339 g/mol  logS: -1.4596  SlogP: 0.4784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103582  Sterimol/B1: 3.13227  Sterimol/B2: 3.52808  Sterimol/B3: 3.72894
  Sterimol/B4: 7.11915  Sterimol/L: 13.5209 
 
 Surface and Volume Properties
  Accessible surface: 516.244  Positive charged surface: 441.112  Negative charged surface: 75.1324  Volume: 272.125
  Hydrophobic surface: 365.578  Hydrophilic surface: 150.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.