MMsINC Database Search


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MMsINC code: MMs01075022

Type: Neutral
Formula: C₁₂H₇Cl₂N₅

SMILES:

Clc1ccc(Cl)nc1-c1nnnn1-c1ccccc1

InChI:

InChI=1/C12H7Cl2N5/c13-9-6-7-10(14)15-11(9)12-16-17-18-19(12)8-4-2-1-3-5-8/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3007 kcal/mol

Physical Properties
Molecular Weight: 292.129 g/mol	logS: -4.22949	SlogP: 3.0311	Reactive groups: 0

Topological Properties
Globularity: 0.061788	Sterimol/B1: 2.8439	Sterimol/B2: 2.88183	Sterimol/B3: 4.02227
Sterimol/B4: 6.91669	Sterimol/L: 12.2095

Surface and Volume Properties
Accessible surface: 449.098	Positive charged surface: 156.452	Negative charged surface: 258.097	Volume: 238.125
Hydrophobic surface: 402.716	Hydrophilic surface: 46.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.