MMsINC Database Search


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MMsINC code: MMs03784619

Type: Neutral
Formula: C₁₆H₁₁ClN₄

SMILES:

Clc1ccccc1-c1nc(N)c(C#N)c(c1)-c1[nH]ccc1

InChI:

InChI=1/C16H11ClN4/c17-13-5-2-1-4-10(13)15-8-11(14-6-3-7-20-14)12(9-18)16(19)21-15/h1-8,20H,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9524 kcal/mol

Physical Properties
Molecular Weight: 294.745 g/mol	logS: -4.47768	SlogP: 3.85098	Reactive groups: 0

Topological Properties
Globularity: 0.0175137	Sterimol/B1: 2.64138	Sterimol/B2: 2.70809	Sterimol/B3: 2.80244
Sterimol/B4: 7.73987	Sterimol/L: 14.4802

Surface and Volume Properties
Accessible surface: 494.86	Positive charged surface: 241.195	Negative charged surface: 248.13	Volume: 267.25
Hydrophobic surface: 319.893	Hydrophilic surface: 174.967

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.