MMsINC Database Search


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MMsINC code: MMs00200370

Type: Tautomer
Formula: C₁₉H₁₈ClN₅O

SMILES:

Clc1ccccc1-c1n[nH]c(c1)C(=O)N\N=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H18ClN5O/c1-25(2)14-9-7-13(8-10-14)12-21-24-19(26)18-11-17(22-23-18)15-5-3-4-6-16(15)20/h3-12H,1-2H3,(H,22,23)(H,24,26)/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.884 kcal/mol

Physical Properties
Molecular Weight: 367.84 g/mol	logS: -5.18399	SlogP: 3.56	Reactive groups: 0

Topological Properties
Globularity: 0.0188764	Sterimol/B1: 2.1893	Sterimol/B2: 2.25426	Sterimol/B3: 3.91044
Sterimol/B4: 8.58719	Sterimol/L: 18.4704

Surface and Volume Properties
Accessible surface: 623.848	Positive charged surface: 373.12	Negative charged surface: 250.728	Volume: 340.5
Hydrophobic surface: 498.758	Hydrophilic surface: 125.09

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs00200369
ASINEX-ZINC00867762