MMsINC Database Search


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MMsINC code: MMs01700824

Type: Neutral
Formula: C₂₂H₁₇ClN₄O₂

SMILES:

Clc1ccccc1CN1c2c(cccc2)\C(=N\NC(=O)c2ccc(N)cc2)\C1=O

InChI:

InChI=1/C22H17ClN4O2/c23-18-7-3-1-5-15(18)13-27-19-8-4-2-6-17(19)20(22(27)29)25-26-21(28)14-9-11-16(24)12-10-14/h1-12H,13,24H2,(H,26,28)/b25-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.681 kcal/mol

Physical Properties
Molecular Weight: 404.857 g/mol	logS: -6.30496	SlogP: 3.8695	Reactive groups: 0

Topological Properties
Globularity: 0.0485977	Sterimol/B1: 2.79377	Sterimol/B2: 5.33654	Sterimol/B3: 5.35216
Sterimol/B4: 5.48818	Sterimol/L: 18.4244

Surface and Volume Properties
Accessible surface: 639.093	Positive charged surface: 329.888	Negative charged surface: 309.205	Volume: 365.75
Hydrophobic surface: 472.654	Hydrophilic surface: 166.439

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.