MMsINC Database Search


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MMsINC code: MMs00899409

Type: Neutral
Formula: C₂₃H₁₇ClN₄O₂

SMILES:

Clc1cc2c(N=C3N(C=C(C=C3)C(=O)NCCc3c4c([nH]c3)cccc4)C2=O)cc1

InChI:

InChI=1/C23H17ClN4O2/c24-16-6-7-20-18(11-16)23(30)28-13-15(5-8-21(28)27-20)22(29)25-10-9-14-12-26-19-4-2-1-3-17(14)19/h1-8,11-13,26H,9-10H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2462 kcal/mol

Physical Properties
Molecular Weight: 416.868 g/mol	logS: -6.04841	SlogP: 4.11967	Reactive groups: 0

Topological Properties
Globularity: 0.0389057	Sterimol/B1: 2.37344	Sterimol/B2: 2.46857	Sterimol/B3: 5.5105
Sterimol/B4: 5.62949	Sterimol/L: 22.1947

Surface and Volume Properties
Accessible surface: 680.423	Positive charged surface: 341.865	Negative charged surface: 333.839	Volume: 375.625
Hydrophobic surface: 533.522	Hydrophilic surface: 146.901

Pharmacophoric Properties
Hydrogen bond donors: 2	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.