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MMsINC code: MMs01829676

Type: Neutral
Formula: C₁₉H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)C(NNC(=O)Cn1cc(nc1)-c1ccccc1)=C

InChI:

InChI=1/C19H17ClN4O/c1-14(15-7-9-17(20)10-8-15)22-23-19(25)12-24-11-18(21-13-24)16-5-3-2-4-6-16/h2-11,13,22H,1,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9327 kcal/mol

Physical Properties
Molecular Weight: 352.825 g/mol	logS: -5.21212	SlogP: 3.7616	Reactive groups: 1

Topological Properties
Globularity: 0.0436112	Sterimol/B1: 2.54826	Sterimol/B2: 3.30111	Sterimol/B3: 4.81474
Sterimol/B4: 7.29274	Sterimol/L: 20.0972

Surface and Volume Properties
Accessible surface: 637.292	Positive charged surface: 321.8	Negative charged surface: 315.493	Volume: 334.625
Hydrophobic surface: 527.194	Hydrophilic surface: 110.098

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.