MMsINC Database Search


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MMsINC code: MMs00677902

Type: Neutral
Formula: C₂₁H₁₇ClN₄O

SMILES:

Clc1cc(ccc1C)C(=O)Nc1cc2nn(nc2cc1C)-c1ccccc1

InChI:

InChI=1/C21H17ClN4O/c1-13-8-9-15(11-17(13)22)21(27)23-18-12-20-19(10-14(18)2)24-26(25-20)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.337 kcal/mol

Physical Properties
Molecular Weight: 376.847 g/mol	logS: -5.89975	SlogP: 4.94304	Reactive groups: 0

Topological Properties
Globularity: 0.00815861	Sterimol/B1: 2.92101	Sterimol/B2: 2.92976	Sterimol/B3: 3.68524
Sterimol/B4: 6.97263	Sterimol/L: 20.2835

Surface and Volume Properties
Accessible surface: 641.185	Positive charged surface: 316.092	Negative charged surface: 325.093	Volume: 348.75
Hydrophobic surface: 568.319	Hydrophilic surface: 72.866

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.