MMsINC Database Search


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MMsINC code: MMs03430533

Type: Neutral
Formula: C₂₁H₁₇ClN₄O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(cc1)/C(=N/NC(=O)c1cccnc1)/C

InChI:

InChI=1/C21H17ClN4O2/c1-14(25-26-21(28)17-3-2-12-23-13-17)15-6-10-19(11-7-15)24-20(27)16-4-8-18(22)9-5-16/h2-13H,1H3,(H,24,27)(H,26,28)/b25-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.311 kcal/mol

Physical Properties
Molecular Weight: 392.846 g/mol	logS: -5.29045	SlogP: 4.1413	Reactive groups: 0

Topological Properties
Globularity: 0.0535454	Sterimol/B1: 1.969	Sterimol/B2: 3.5415	Sterimol/B3: 3.9653
Sterimol/B4: 11.1477	Sterimol/L: 18.505

Surface and Volume Properties
Accessible surface: 654.826	Positive charged surface: 340.25	Negative charged surface: 314.576	Volume: 360.5
Hydrophobic surface: 538.924	Hydrophilic surface: 115.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.