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NCID-ZINC01558840

 MMsINC code: MMs02221755
Type: Ionized
Formula: C10H13N2O2+
SMILES:   O(C(=O)c1cc(ccc1)C(=[NH2+])N)CC
InChI:   InChI=1/C10H12N2O2/c1-2-14-10(13)8-5-3-4-7(6-8)9(11)12/h3-6H,2H2,1H3,(H3,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.226 g/mol  logS: -2.52231  SlogP: -0.6723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333017  Sterimol/B1: 2.66762  Sterimol/B2: 2.68486  Sterimol/B3: 3.30046
  Sterimol/B4: 5.21053  Sterimol/L: 14.0482 
 
 Surface and Volume Properties
  Accessible surface: 419.922  Positive charged surface: 292.058  Negative charged surface: 127.863  Volume: 192.75
  Hydrophobic surface: 234.419  Hydrophilic surface: 185.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02221754
NCID-ZINC01558840