MMsINC Database Search


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MMsINC code: MMs00667412

Type: Neutral
Formula: C₂₁H₁₇ClN₄O

SMILES:

Clc1cc2nn(nc2cc1NC(=O)c1ccc(cc1)CC)-c1ccccc1

InChI:

InChI=1/C21H17ClN4O/c1-2-14-8-10-15(11-9-14)21(27)23-18-13-20-19(12-17(18)22)24-26(25-20)16-6-4-3-5-7-16/h3-13H,2H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.796 kcal/mol

Physical Properties
Molecular Weight: 376.847 g/mol	logS: -6.56795	SlogP: 4.88857	Reactive groups: 0

Topological Properties
Globularity: 0.0108669	Sterimol/B1: 2.3086	Sterimol/B2: 3.70633	Sterimol/B3: 4.39048
Sterimol/B4: 6.0799	Sterimol/L: 21.5955

Surface and Volume Properties
Accessible surface: 639.218	Positive charged surface: 321.786	Negative charged surface: 317.432	Volume: 349.125
Hydrophobic surface: 541.855	Hydrophilic surface: 97.363

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.