MMsINC Database Search


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MMsINC code: MMs02542755

Type: Neutral
Formula: C₁₀H₈ClN

SMILES:

Clc1cc2nc(ccc2cc1)C

InChI:

InChI=1/C10H8ClN/c1-7-2-3-8-4-5-9(11)6-10(8)12-7/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7343 kcal/mol

Physical Properties
Molecular Weight: 177.634 g/mol	logS: -3.0211	SlogP: 3.19662	Reactive groups: 0

Topological Properties
Globularity: 0.0124895	Sterimol/B1: 2.09861	Sterimol/B2: 2.51207	Sterimol/B3: 3.37307
Sterimol/B4: 5.0199	Sterimol/L: 11.5696

Surface and Volume Properties
Accessible surface: 362.311	Positive charged surface: 169.993	Negative charged surface: 186.726	Volume: 168.375
Hydrophobic surface: 344.669	Hydrophilic surface: 17.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.