MMsINC Database Search


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MMsINC code: MMs02761170

Type: Neutral
Formula: C₁₉H₁₄ClN₅O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H14ClN5O/c20-14-7-5-12(6-8-14)17-9-18(24-23-17)19(26)25-22-11-13-10-21-16-4-2-1-3-15(13)16/h1-11,21H,(H,23,24)(H,25,26)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3038 kcal/mol

Physical Properties
Molecular Weight: 363.808 g/mol	logS: -5.54648	SlogP: 3.9753	Reactive groups: 0

Topological Properties
Globularity: 2.60957e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10587	Sterimol/B3: 2.4714
Sterimol/B4: 7.16087	Sterimol/L: 21.3493

Surface and Volume Properties
Accessible surface: 624.962	Positive charged surface: 298.663	Negative charged surface: 320.456	Volume: 329.625
Hydrophobic surface: 440.871	Hydrophilic surface: 184.091

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Ions/Tautomers related molecules: no related molecules available.