MMsINC Database Search


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MMsINC code: MMs01005900

Type: Neutral
Formula: C₂₁H₁₇ClN₄O

SMILES:

Clc1cc(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)ccc1

InChI:

InChI=1/C21H17ClN4O/c22-15-6-4-7-16(14-15)24-20(27)12-11-19-25-18-10-5-13-23-21(18)26(19)17-8-2-1-3-9-17/h1-10,13-14H,11-12H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.75 kcal/mol

Physical Properties
Molecular Weight: 376.847 g/mol	logS: -5.98086	SlogP: 4.64517	Reactive groups: 0

Topological Properties
Globularity: 0.0549859	Sterimol/B1: 2.52938	Sterimol/B2: 2.97324	Sterimol/B3: 3.90402
Sterimol/B4: 9.46367	Sterimol/L: 18.3756

Surface and Volume Properties
Accessible surface: 643.364	Positive charged surface: 352.899	Negative charged surface: 290.464	Volume: 352.625
Hydrophobic surface: 570.848	Hydrophilic surface: 72.516

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

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Ions/Tautomers related molecules: no related molecules available.