MMsINC Database Search


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MMsINC code: MMs01922896

Type: Neutral
Formula: C₂₁H₁₃ClN₄

SMILES:

Clc1ncc2c(Nc3c(cccc3)C2c2c3c([nH]c2)cccc3)c1C#N

InChI:

InChI=1/C21H13ClN4/c22-21-14(9-23)20-16(11-25-21)19(13-6-2-4-8-18(13)26-20)15-10-24-17-7-3-1-5-12(15)17/h1-8,10-11,19,24,26H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0885 kcal/mol

Physical Properties
Molecular Weight: 356.816 g/mol	logS: -5.23333	SlogP: 5.32518	Reactive groups: 0

Topological Properties
Globularity: 0.173075	Sterimol/B1: 2.54058	Sterimol/B2: 5.53647	Sterimol/B3: 6.43722
Sterimol/B4: 6.5756	Sterimol/L: 15.079

Surface and Volume Properties
Accessible surface: 568.56	Positive charged surface: 274.315	Negative charged surface: 292.042	Volume: 324.25
Hydrophobic surface: 429.873	Hydrophilic surface: 138.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.