MMsINC Database Search


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MMsINC code: MMs00453897

Type: Neutral
Formula: C₂₃H₁₇ClN₄O

SMILES:

Clc1cc(Nn2nc-3c(c2C)C(=O)N(c2c-3cccc2)c2ccccc2)ccc1

InChI:

InChI=1/C23H17ClN4O/c1-15-21-22(26-28(15)25-17-9-7-8-16(24)14-17)19-12-5-6-13-20(19)27(23(21)29)18-10-3-2-4-11-18/h2-14,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.407 kcal/mol

Physical Properties
Molecular Weight: 400.869 g/mol	logS: -6.7213	SlogP: 5.67902	Reactive groups: 0

Topological Properties
Globularity: 0.0404975	Sterimol/B1: 1.969	Sterimol/B2: 3.5413	Sterimol/B3: 3.74646
Sterimol/B4: 9.65775	Sterimol/L: 18.228

Surface and Volume Properties
Accessible surface: 635.23	Positive charged surface: 320.782	Negative charged surface: 314.448	Volume: 370.625
Hydrophobic surface: 574.955	Hydrophilic surface: 60.275

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.