MMsINC Database Search


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MMsINC code: MMs02204054

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₄

SMILES:

Clc1cncc(Cl)c1N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H10Cl2N4/c15-11-7-17-8-12(16)14(11)20-19-6-9-5-18-13-4-2-1-3-10(9)13/h1-8,18H,(H,17,20)/b19-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4107 kcal/mol

Physical Properties
Molecular Weight: 305.168 g/mol	logS: -3.50725	SlogP: 4.3157	Reactive groups: 0

Topological Properties
Globularity: 0.0312534	Sterimol/B1: 2.45328	Sterimol/B2: 3.13829	Sterimol/B3: 4.07023
Sterimol/B4: 7.09893	Sterimol/L: 14.5321

Surface and Volume Properties
Accessible surface: 494.723	Positive charged surface: 264.794	Negative charged surface: 225.085	Volume: 261.875
Hydrophobic surface: 395.404	Hydrophilic surface: 99.319

Pharmacophoric Properties
Hydrogen bond donors: 2	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.