MMsINC Database Search


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MMsINC code: MMs00306746

Type: Neutral
Formula: C₁₄H₁₄ClN₂O+

SMILES:

Clc1cc(NC(=O)C[n+]2cc(ccc2)C)ccc1

InChI:

InChI=1/C14H13ClN2O/c1-11-4-3-7-17(9-11)10-14(18)16-13-6-2-5-12(15)8-13/h2-9H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0539 kcal/mol

Physical Properties
Molecular Weight: 261.732 g/mol	logS: -2.88755	SlogP: 2.84102	Reactive groups: 0

Topological Properties
Globularity: 0.0844314	Sterimol/B1: 2.67817	Sterimol/B2: 2.77759	Sterimol/B3: 4.70088
Sterimol/B4: 5.54715	Sterimol/L: 15.5383

Surface and Volume Properties
Accessible surface: 500.007	Positive charged surface: 289.962	Negative charged surface: 210.045	Volume: 250.375
Hydrophobic surface: 434.057	Hydrophilic surface: 65.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.