MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00184172

Type: Neutral
Formula: C₂₁H₁₇ClN₄O

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc2nn(nc2cc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H17ClN4O/c1-13-6-8-18(10-14(13)2)26-24-19-9-7-17(12-20(19)25-26)23-21(27)15-4-3-5-16(22)11-15/h3-12H,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.176 kcal/mol

Physical Properties
Molecular Weight: 376.847 g/mol	logS: -6.52665	SlogP: 4.94304	Reactive groups: 0

Topological Properties
Globularity: 0.00918345	Sterimol/B1: 2.54647	Sterimol/B2: 3.51546	Sterimol/B3: 3.92001
Sterimol/B4: 5.59253	Sterimol/L: 20.9206

Surface and Volume Properties
Accessible surface: 648.489	Positive charged surface: 312.98	Negative charged surface: 335.509	Volume: 346.875
Hydrophobic surface: 565.817	Hydrophilic surface: 82.672

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.