MMsINC Database Search


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MMsINC code: MMs01101118

Type: Neutral
Formula: C₂₀H₁₅Cl₂N₃O

SMILES:

Clc1c(NC(=O)\C(=C\c2c3c(n(C)c2C)cccc3)\C#N)cccc1Cl

InChI:

InChI=1/C20H15Cl2N3O/c1-12-15(14-6-3-4-9-18(14)25(12)2)10-13(11-23)20(26)24-17-8-5-7-16(21)19(17)22/h3-10H,1-2H3,(H,24,26)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9958 kcal/mol

Physical Properties
Molecular Weight: 384.266 g/mol	logS: -6.21353	SlogP: 5.6984	Reactive groups: 0

Topological Properties
Globularity: 0.0229372	Sterimol/B1: 1.969	Sterimol/B2: 2.81369	Sterimol/B3: 3.63896
Sterimol/B4: 8.56064	Sterimol/L: 17.0095

Surface and Volume Properties
Accessible surface: 607.456	Positive charged surface: 289.308	Negative charged surface: 315.101	Volume: 344.75
Hydrophobic surface: 526.237	Hydrophilic surface: 81.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.