MMsINC Database Search


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MMsINC code: MMs00370770

Type: Neutral
Formula: C₈H₇ClN₅-

SMILES:

Clc1ccc(cc1)CNc1nnn[n-]1

InChI:

InChI=1/C8H7ClN5/c9-7-3-1-6(2-4-7)5-10-8-11-13-14-12-8/h1-4H,5H2,(H-,10,11,12,13,14)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.09741 kcal/mol

Physical Properties
Molecular Weight: 208.632 g/mol	logS: -2.26024	SlogP: 1.3607	Reactive groups: 0

Topological Properties
Globularity: 0.0702094	Sterimol/B1: 2.43339	Sterimol/B2: 2.68197	Sterimol/B3: 3.74829
Sterimol/B4: 4.85298	Sterimol/L: 14.1401

Surface and Volume Properties
Accessible surface: 395.603	Positive charged surface: 144.599	Negative charged surface: 251.004	Volume: 179.125
Hydrophobic surface: 242.2	Hydrophilic surface: 153.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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

MMs00370771
ASINEX-ZINC04785430