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PUBCHEM-ZINC06473489

 MMsINC code: MMs03753612
Type: Neutral
Formula: C13H18N3O3+
SMILES:   OC(=O)CCC(=O)N1CC[N+](CC1)=C1NC=CC=C1
InChI:   InChI=1/C13H17N3O3/c17-12(4-5-13(18)19)16-9-7-15(8-10-16)11-3-1-2-6-14-11/h1-3,6H,4-5,7-10H2,(H,18,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -0.62983  SlogP: -0.2225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288965  Sterimol/B1: 2.96901  Sterimol/B2: 3.2209  Sterimol/B3: 3.55415
  Sterimol/B4: 4.85372  Sterimol/L: 16.9223 
 
 Surface and Volume Properties
  Accessible surface: 495.191  Positive charged surface: 361.754  Negative charged surface: 133.437  Volume: 250
  Hydrophobic surface: 327.866  Hydrophilic surface: 167.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.