MMsINC Database Search


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MMsINC code: MMs02675573

Type: Neutral
Formula: C₈H₆ClN₃O

SMILES:

Clc1ccc(NC(=O)NC#N)cc1

InChI:

InChI=1/C8H6ClN3O/c9-6-1-3-7(4-2-6)12-8(13)11-5-10/h1-4H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.663766 kcal/mol

Physical Properties
Molecular Weight: 195.609 g/mol	logS: -2.59581	SlogP: 1.94258	Reactive groups: 0

Topological Properties
Globularity: 0.0193077	Sterimol/B1: 2.097	Sterimol/B2: 2.88636	Sterimol/B3: 2.93455
Sterimol/B4: 4.79625	Sterimol/L: 13.7301

Surface and Volume Properties
Accessible surface: 380.451	Positive charged surface: 175.005	Negative charged surface: 205.445	Volume: 167.5
Hydrophobic surface: 218.331	Hydrophilic surface: 162.12

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.