MMsINC Database Search


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MMsINC code: MMs01753541

Type: Neutral
Formula: C₇H₆ClN₃

SMILES:

Clc1nccc2n(cnc12)C

InChI:

InChI=1/C7H6ClN3/c1-11-4-10-6-5(11)2-3-9-7(6)8/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6128 kcal/mol

Physical Properties
Molecular Weight: 167.599 g/mol	logS: -1.486	SlogP: 1.9809	Reactive groups: 0

Topological Properties
Globularity: 0.022069	Sterimol/B1: 2.10176	Sterimol/B2: 2.51309	Sterimol/B3: 3.15285
Sterimol/B4: 5.0703	Sterimol/L: 9.96101

Surface and Volume Properties
Accessible surface: 331.884	Positive charged surface: 207.484	Negative charged surface: 124.4	Volume: 144.5
Hydrophobic surface: 283.592	Hydrophilic surface: 48.292

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.