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CHEMBLOCK-ZINC04343370

 MMsINC code: MMs00548014
Type: Ionized
Formula: C13H16N3O2+
SMILES:   O(C)c1ccc(cc1)C1=NN(CC[NH3+])C(=O)C=C1
InChI:   InChI=1/C13H15N3O2/c1-18-11-4-2-10(3-5-11)12-6-7-13(17)16(15-12)9-8-14/h2-7H,8-9,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.29 g/mol  logS: -2.33507  SlogP: 0.0396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534968  Sterimol/B1: 2.54643  Sterimol/B2: 3.1876  Sterimol/B3: 3.71972
  Sterimol/B4: 6.27375  Sterimol/L: 15.5274 
 
 Surface and Volume Properties
  Accessible surface: 497.452  Positive charged surface: 361.102  Negative charged surface: 136.35  Volume: 243.375
  Hydrophobic surface: 357.087  Hydrophilic surface: 140.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00548013
CHEMBLOCK-ZINC04343370