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MMsINC code: MMs02562019

Type: Tautomer
Formula: C₁₇H₁₃ClN₄

SMILES:

Clc1cc(C)c(N\C=C(\C#N)/c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C17H13ClN4/c1-11-8-13(18)6-7-14(11)20-10-12(9-19)17-21-15-4-2-3-5-16(15)22-17/h2-8,10,20H,1H3,(H,21,22)/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2375 kcal/mol

Physical Properties
Molecular Weight: 308.772 g/mol	logS: -4.75505	SlogP: 4.5013	Reactive groups: 0

Topological Properties
Globularity: 0.00587289	Sterimol/B1: 2.14771	Sterimol/B2: 2.41972	Sterimol/B3: 2.49788
Sterimol/B4: 9.03332	Sterimol/L: 16.6294

Surface and Volume Properties
Accessible surface: 532.195	Positive charged surface: 248.262	Negative charged surface: 283.933	Volume: 288.875
Hydrophobic surface: 430.59	Hydrophilic surface: 101.605

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02562018
OTAVA-ZINC01775476