MMsINC Database Search


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MMsINC code: MMs01890421

Type: Neutral
Formula: C₁₉H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)/C(=N\NC(=O)Cn1cc(nc1)-c1ccccc1)/C

InChI:

InChI=1/C19H17ClN4O/c1-14(15-7-9-17(20)10-8-15)22-23-19(25)12-24-11-18(21-13-24)16-5-3-2-4-6-16/h2-11,13H,12H2,1H3,(H,23,25)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8205 kcal/mol

Physical Properties
Molecular Weight: 352.825 g/mol	logS: -5.49845	SlogP: 4.0103	Reactive groups: 0

Topological Properties
Globularity: 0.0456591	Sterimol/B1: 2.43058	Sterimol/B2: 3.38917	Sterimol/B3: 4.84196
Sterimol/B4: 7.52731	Sterimol/L: 19.9822

Surface and Volume Properties
Accessible surface: 634.562	Positive charged surface: 339.614	Negative charged surface: 294.948	Volume: 332.875
Hydrophobic surface: 555.232	Hydrophilic surface: 79.33

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.