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PUBCHEM-ZINC02002103

 MMsINC code: MMs02844070
Type: Ionized
Formula: C13H20N3O2+
SMILES:   O(C(=O)c1cccnc1)CC[NH+]1CCN(CC1)C
InChI:   InChI=1/C13H19N3O2/c1-15-5-7-16(8-6-15)9-10-18-13(17)12-3-2-4-14-11-12/h2-4,11H,5-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.322 g/mol  logS: -0.4287  SlogP: -0.9313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12231  Sterimol/B1: 2.36471  Sterimol/B2: 3.14219  Sterimol/B3: 4.4846
  Sterimol/B4: 6.8801  Sterimol/L: 14.2852 
 
 Surface and Volume Properties
  Accessible surface: 499.295  Positive charged surface: 416.232  Negative charged surface: 83.0628  Volume: 256.875
  Hydrophobic surface: 422.798  Hydrophilic surface: 76.497
 
 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:


MMs02844069
PUBCHEM-ZINC02002103