MMsINC Database Search


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MMsINC code: MMs02816078

Type: Neutral
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1ccc(cc1)-c1c2c(ncnc2N)n(c1)-c1ccc(cc1)C

InChI:

InChI=1/C19H15ClN4/c1-12-2-8-15(9-3-12)24-10-16(13-4-6-14(20)7-5-13)17-18(21)22-11-23-19(17)24/h2-11H,1H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0641 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -7.1993	SlogP: 4.63152	Reactive groups: 0

Topological Properties
Globularity: 0.0513768	Sterimol/B1: 3.0875	Sterimol/B2: 3.28101	Sterimol/B3: 3.75722
Sterimol/B4: 7.21469	Sterimol/L: 17.2352

Surface and Volume Properties
Accessible surface: 577.363	Positive charged surface: 312.46	Negative charged surface: 259.729	Volume: 314.5
Hydrophobic surface: 461.111	Hydrophilic surface: 116.252

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.