MMsINC Database Search


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MMsINC code: MMs00108637

Type: Neutral
Formula: C₁₀H₁₁ClN₂

SMILES:

Clc1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C10H11ClN2/c1-3-13-7(2)12-9-6-8(11)4-5-10(9)13/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.091 kcal/mol

Physical Properties
Molecular Weight: 194.665 g/mol	logS: -2.75238	SlogP: 3.28442	Reactive groups: 0

Topological Properties
Globularity: 0.0705413	Sterimol/B1: 2.09967	Sterimol/B2: 2.27673	Sterimol/B3: 3.41697
Sterimol/B4: 5.93961	Sterimol/L: 11.7295

Surface and Volume Properties
Accessible surface: 388.695	Positive charged surface: 205.731	Negative charged surface: 182.963	Volume: 186.125
Hydrophobic surface: 340.989	Hydrophilic surface: 47.706

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.