MMsINC Database Search


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MMsINC code: MMs02353375

Type: Neutral
Formula: C₁₄H₁₁ClN+

SMILES:

Clc1cc2c(cc1)c[n+]1c(cccc1)c2C

InChI:

InChI=1/C14H11ClN/c1-10-13-8-12(15)6-5-11(13)9-16-7-3-2-4-14(10)16/h2-9H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5252 kcal/mol

Physical Properties
Molecular Weight: 228.702 g/mol	logS: -4.2027	SlogP: 3.54032	Reactive groups: 0

Topological Properties
Globularity: 0.00825875	Sterimol/B1: 1.969	Sterimol/B2: 2.10581	Sterimol/B3: 2.51197
Sterimol/B4: 6.94806	Sterimol/L: 13.1976

Surface and Volume Properties
Accessible surface: 414.562	Positive charged surface: 214.317	Negative charged surface: 189.624	Volume: 220
Hydrophobic surface: 374.602	Hydrophilic surface: 39.96

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules: no related molecules available.