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MMsINC code: MMs02104127

Type: Tautomer
Formula: C₁₄H₁₂ClN₃

SMILES:

Clc1ncccc1-c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C14H12ClN3/c1-8-6-11-12(7-9(8)2)18-14(17-11)10-4-3-5-16-13(10)15/h3-7H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4049 kcal/mol

Physical Properties
Molecular Weight: 257.724 g/mol	logS: -5.22549	SlogP: 3.89514	Reactive groups: 0

Topological Properties
Globularity: 0.00796553	Sterimol/B1: 2.19515	Sterimol/B2: 2.47755	Sterimol/B3: 2.60667
Sterimol/B4: 6.38898	Sterimol/L: 14.7915

Surface and Volume Properties
Accessible surface: 459.917	Positive charged surface: 257.721	Negative charged surface: 202.196	Volume: 237.75
Hydrophobic surface: 411.771	Hydrophilic surface: 48.146

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02104126
KEYORGANICS-ZINC01397532