MMsINC Database Search


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MMsINC code: MMs02264382

Type: Neutral
Formula: C₁₀H₉ClN₂

SMILES:

Clc1nc2c(ccc(N)c2)c(c1)C

InChI:

InChI=1/C10H9ClN2/c1-6-4-10(11)13-9-5-7(12)2-3-8(6)9/h2-5H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9949 kcal/mol

Physical Properties
Molecular Weight: 192.649 g/mol	logS: -3.21377	SlogP: 2.77882	Reactive groups: 0

Topological Properties
Globularity: 0.0117701	Sterimol/B1: 2.10236	Sterimol/B2: 2.21561	Sterimol/B3: 2.51213
Sterimol/B4: 7.23451	Sterimol/L: 10.794

Surface and Volume Properties
Accessible surface: 375.178	Positive charged surface: 186.87	Negative charged surface: 182.997	Volume: 177.5
Hydrophobic surface: 285.812	Hydrophilic surface: 89.366

Pharmacophoric Properties
Hydrogen bond donors: 1	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.