MMsINC Database Search


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MMsINC code: MMs01346069

Type: Neutral
Formula: C₁₉H₁₁ClN₄

SMILES:

Clc1ccccc1-c1nn(cc1C=C(C#N)C#N)-c1ccccc1

InChI:

InChI=1/C19H11ClN4/c20-18-9-5-4-8-17(18)19-15(10-14(11-21)12-22)13-24(23-19)16-6-2-1-3-7-16/h1-10,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0257 kcal/mol

Physical Properties
Molecular Weight: 330.778 g/mol	logS: -5.91197	SlogP: 4.62327	Reactive groups: 0

Topological Properties
Globularity: 0.0325591	Sterimol/B1: 2.85066	Sterimol/B2: 3.79475	Sterimol/B3: 3.86342
Sterimol/B4: 8.56818	Sterimol/L: 15.1569

Surface and Volume Properties
Accessible surface: 562.627	Positive charged surface: 238.304	Negative charged surface: 324.322	Volume: 308.625
Hydrophobic surface: 407.881	Hydrophilic surface: 154.746

Pharmacophoric Properties
Hydrogen bond donors: 0	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.