MMsINC Database Search


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MMsINC code: MMs01724834

Type: Neutral
Formula: C₁₇H₁₃ClN₄

SMILES:

Clc1cc2c(-n3c(nnc3C)CN=C2c2ccccc2)cc1

InChI:

InChI=1/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.758 kcal/mol

Physical Properties
Molecular Weight: 308.772 g/mol	logS: -4.54963	SlogP: 3.84652	Reactive groups: 0

Topological Properties
Globularity: 0.180974	Sterimol/B1: 2.47073	Sterimol/B2: 5.11529	Sterimol/B3: 5.67927
Sterimol/B4: 6.14314	Sterimol/L: 13.3674

Surface and Volume Properties
Accessible surface: 513.858	Positive charged surface: 251.436	Negative charged surface: 262.422	Volume: 280.875
Hydrophobic surface: 443.162	Hydrophilic surface: 70.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.