MMsINC Database Search


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MMsINC code: MMs00291658

Type: Neutral
Formula: C₁₀H₆ClN₃

SMILES:

Clc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C10H6ClN3/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9/h1-5,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9089 kcal/mol

Physical Properties
Molecular Weight: 203.632 g/mol	logS: -3.43867	SlogP: 2.7645	Reactive groups: 0

Topological Properties
Globularity: 1.17164e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09866	Sterimol/B3: 2.94765
Sterimol/B4: 5.60939	Sterimol/L: 11.2051

Surface and Volume Properties
Accessible surface: 377.451	Positive charged surface: 177.706	Negative charged surface: 193.902	Volume: 178.25
Hydrophobic surface: 279.297	Hydrophilic surface: 98.154

Pharmacophoric Properties
Hydrogen bond donors: 1	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.