MMsINC Database Search


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MMsINC code: MMs01845924

Type: Neutral
Formula: C₁₉H₁₅ClN₄O

SMILES:

Clc1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3)CC

InChI:

InChI=1/C19H15ClN4O/c1-2-24-18-15(11-13-5-3-4-6-16(13)21-18)17(23-24)22-19(25)12-7-9-14(20)10-8-12/h3-11H,2H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6262 kcal/mol

Physical Properties
Molecular Weight: 350.809 g/mol	logS: -6.72996	SlogP: 4.7765	Reactive groups: 0

Topological Properties
Globularity: 0.0138142	Sterimol/B1: 2.05644	Sterimol/B2: 2.46919	Sterimol/B3: 3.43847
Sterimol/B4: 9.78324	Sterimol/L: 18.1139

Surface and Volume Properties
Accessible surface: 594.905	Positive charged surface: 308.417	Negative charged surface: 276.651	Volume: 321.625
Hydrophobic surface: 503.023	Hydrophilic surface: 91.882

Pharmacophoric Properties
Hydrogen bond donors: 1	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.