MMsINC Database Search


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MMsINC code: MMs00221584

Type: Neutral
Formula: C₁₉H₁₂ClN₅O

SMILES:

Clc1ccc(cc1)-c1nc(nc(C)c1C#N)Nc1oc2c(n1)cccc2

InChI:

InChI=1/C19H12ClN5O/c1-11-14(10-21)17(12-6-8-13(20)9-7-12)24-18(22-11)25-19-23-15-4-2-3-5-16(15)26-19/h2-9H,1H3,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6666 kcal/mol

Physical Properties
Molecular Weight: 361.792 g/mol	logS: -7.53534	SlogP: 4.8619	Reactive groups: 0

Topological Properties
Globularity: 0.0114766	Sterimol/B1: 2.0446	Sterimol/B2: 2.38212	Sterimol/B3: 3.04174
Sterimol/B4: 7.50262	Sterimol/L: 19.3615

Surface and Volume Properties
Accessible surface: 601.207	Positive charged surface: 301.462	Negative charged surface: 295.402	Volume: 320.75
Hydrophobic surface: 452.648	Hydrophilic surface: 148.559

Pharmacophoric Properties
Hydrogen bond donors: 1	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.