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FDA-ZINC00000931

 MMsINC code: MMs01724838
Type: Ionized
Formula: C17H17ClN3O+
SMILES:   Clc1cc2c(Oc3c(N=C2N2CC[NH2+]CC2)cccc3)cc1
InChI:   InChI=1/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.796 g/mol  logS: -4.10654  SlogP: 2.403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130461  Sterimol/B1: 2.32744  Sterimol/B2: 3.55248  Sterimol/B3: 4.15406
  Sterimol/B4: 9.60411  Sterimol/L: 13.1309 
 
 Surface and Volume Properties
  Accessible surface: 535.732  Positive charged surface: 342.355  Negative charged surface: 193.377  Volume: 296.125
  Hydrophobic surface: 463.685  Hydrophilic surface: 72.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01724837
FDA-ZINC00000931