MMsINC Database Search


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MMsINC code: MMs00044713

Type: Neutral
Formula: C₁₁H₉ClN₂

SMILES:

Clc1nnc(-c2ccccc2)c(c1)C

InChI:

InChI=1/C11H9ClN2/c1-8-7-10(12)13-14-11(8)9-5-3-2-4-6-9/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7721 kcal/mol

Physical Properties
Molecular Weight: 204.66 g/mol	logS: -3.72076	SlogP: 3.10542	Reactive groups: 0

Topological Properties
Globularity: 0.0598051	Sterimol/B1: 2.10447	Sterimol/B2: 2.11976	Sterimol/B3: 3.34936
Sterimol/B4: 5.61338	Sterimol/L: 13.1651

Surface and Volume Properties
Accessible surface: 393.391	Positive charged surface: 163.871	Negative charged surface: 226.916	Volume: 191.25
Hydrophobic surface: 341.833	Hydrophilic surface: 51.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.