MMsINC Database Search


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MMsINC code: MMs01412812

Type: Neutral
Formula: C₁₀H₆ClN₃O

SMILES:

Clc1ccccc1-c1nc(on1)CC#N

InChI:

InChI=1/C10H6ClN3O/c11-8-4-2-1-3-7(8)10-13-9(5-6-12)15-14-10/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8257 kcal/mol

Physical Properties
Molecular Weight: 219.631 g/mol	logS: -4.33042	SlogP: 2.45605	Reactive groups: 0

Topological Properties
Globularity: 0.0352938	Sterimol/B1: 2.45099	Sterimol/B2: 2.51022	Sterimol/B3: 3.92358
Sterimol/B4: 6.33416	Sterimol/L: 13.1274

Surface and Volume Properties
Accessible surface: 408.254	Positive charged surface: 189.422	Negative charged surface: 218.832	Volume: 188.5
Hydrophobic surface: 275.901	Hydrophilic surface: 132.353

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.