MMsINC Database Search


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MMsINC code: MMs00065501

Type: Tautomer
Formula: C₁₅H₁₂ClN₃

SMILES:

Clc1ccc(cc1)-c1cc(nc(N)c1C#N)C1CC1

InChI:

InChI=1/C15H12ClN3/c16-11-5-3-9(4-6-11)12-7-14(10-1-2-10)19-15(18)13(12)8-17/h3-7,10H,1-2H2,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4892 kcal/mol

Physical Properties
Molecular Weight: 269.735 g/mol	logS: -4.28537	SlogP: 3.73328	Reactive groups: 0

Topological Properties
Globularity: 0.0680907	Sterimol/B1: 2.097	Sterimol/B2: 3.82672	Sterimol/B3: 4.7199
Sterimol/B4: 5.1709	Sterimol/L: 14.315

Surface and Volume Properties
Accessible surface: 491.32	Positive charged surface: 250.129	Negative charged surface: 237	Volume: 255.375
Hydrophobic surface: 312.282	Hydrophilic surface: 179.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00065500
ASINEX-ZINC00052382