MMsINC Database Search


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MMsINC code: MMs01531398

Type: Neutral
Formula: C₁₀H₈Cl₂N₄

SMILES:

Clc1cc(Cl)cnc1N\N=C\c1[nH]ccc1

InChI:

InChI=1/C10H8Cl2N4/c11-7-4-9(12)10(14-5-7)16-15-6-8-2-1-3-13-8/h1-6,13H,(H,14,16)/b15-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7227 kcal/mol

Physical Properties
Molecular Weight: 255.108 g/mol	logS: -2.12475	SlogP: 3.1625	Reactive groups: 0

Topological Properties
Globularity: 1.08177e-07	Sterimol/B1: 2.09724	Sterimol/B2: 2.09794	Sterimol/B3: 3.98289
Sterimol/B4: 5.0862	Sterimol/L: 15.4023

Surface and Volume Properties
Accessible surface: 462.473	Positive charged surface: 214.908	Negative charged surface: 247.565	Volume: 216.5
Hydrophobic surface: 349.52	Hydrophilic surface: 112.953

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.