MMsINC Database Search


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MMsINC code: MMs00838970

Type: Tautomer
Formula: C₂₀H₁₄ClN₃

SMILES:

Clc1cc(ccc1)C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C20H14ClN3/c21-14-7-5-6-13(12-14)19-22-16-9-2-1-8-15(16)20-23-17-10-3-4-11-18(17)24(19)20/h1-12,19,22H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8013 kcal/mol

Physical Properties
Molecular Weight: 331.806 g/mol	logS: -6.71247	SlogP: 5.4246	Reactive groups: 0

Topological Properties
Globularity: 0.172303	Sterimol/B1: 2.36812	Sterimol/B2: 3.95	Sterimol/B3: 4.56822
Sterimol/B4: 8.64865	Sterimol/L: 13.688

Surface and Volume Properties
Accessible surface: 537.851	Positive charged surface: 268.686	Negative charged surface: 269.165	Volume: 307
Hydrophobic surface: 492.246	Hydrophilic surface: 45.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs00838969
CHEMDIV-ZINC00203630