MMsINC Database Search


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MMsINC code: MMs00885452

Type: Neutral
Formula: C₂₁H₁₇ClN₄

SMILES:

Clc1ccc(-n2cc(c3c2ncnc3NCC=C)-c2ccccc2)cc1

InChI:

InChI=1/C21H17ClN4/c1-2-12-23-20-19-18(15-6-4-3-5-7-15)13-26(21(19)25-14-24-20)17-10-8-16(22)9-11-17/h2-11,13-14H,1,12H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1594 kcal/mol

Physical Properties
Molecular Weight: 360.848 g/mol	logS: -7.29719	SlogP: 5.3388	Reactive groups: 0

Topological Properties
Globularity: 0.0554647	Sterimol/B1: 2.76098	Sterimol/B2: 3.74522	Sterimol/B3: 3.90149
Sterimol/B4: 7.8681	Sterimol/L: 18.1828

Surface and Volume Properties
Accessible surface: 618.774	Positive charged surface: 340.09	Negative charged surface: 274.36	Volume: 346.125
Hydrophobic surface: 500.651	Hydrophilic surface: 118.123

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.