MMsINC Database Search


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MMsINC code: MMs03782989

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₄O

SMILES:

Clc1cccc(Cl)c1\C=C\C(=N/C(=O)Nc1ccc(cc1)C#N)\N

InChI:

InChI=1/C17H12Cl2N4O/c18-14-2-1-3-15(19)13(14)8-9-16(21)23-17(24)22-12-6-4-11(10-20)5-7-12/h1-9H,(H3,21,22,23,24)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3176 kcal/mol

Physical Properties
Molecular Weight: 359.216 g/mol	logS: -6.10949	SlogP: 4.46758	Reactive groups: 0

Topological Properties
Globularity: 0.0137075	Sterimol/B1: 2.32254	Sterimol/B2: 3.20057	Sterimol/B3: 4.36816
Sterimol/B4: 5.0359	Sterimol/L: 20.4741

Surface and Volume Properties
Accessible surface: 597.091	Positive charged surface: 256.115	Negative charged surface: 340.976	Volume: 311.125
Hydrophobic surface: 412.069	Hydrophilic surface: 185.022

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.