MMsINC Database Search


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MMsINC code: MMs01788951

Type: Neutral
Formula: C₂₄H₁₇ClN₄O

SMILES:

Clc1cc(ccc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C24H17ClN4O/c25-17-7-3-6-16(11-17)22-23-19(18-8-1-2-9-20(18)28-23)12-21(29-22)24(30)27-14-15-5-4-10-26-13-15/h1-13,28H,14H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4505 kcal/mol

Physical Properties
Molecular Weight: 412.88 g/mol	logS: -6.2016	SlogP: 5.6279	Reactive groups: 0

Topological Properties
Globularity: 0.0345229	Sterimol/B1: 2.46213	Sterimol/B2: 3.29461	Sterimol/B3: 3.94294
Sterimol/B4: 10.2629	Sterimol/L: 18.4844

Surface and Volume Properties
Accessible surface: 686.444	Positive charged surface: 354.26	Negative charged surface: 316.701	Volume: 382.625
Hydrophobic surface: 600.301	Hydrophilic surface: 86.143

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.