MMsINC Database Search


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MMsINC code: MMs02768140

Type: Neutral
Formula: C₁₅H₁₆ClN₅

SMILES:

Clc1ncc(cc1)CNC(N1CCCCC1)=C(C#N)C#N

InChI:

InChI=1/C15H16ClN5/c16-14-5-4-12(10-19-14)11-20-15(13(8-17)9-18)21-6-2-1-3-7-21/h4-5,10,20H,1-3,6-7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0201 kcal/mol

Physical Properties
Molecular Weight: 301.781 g/mol	logS: -2.95649	SlogP: 2.83567	Reactive groups: 0

Topological Properties
Globularity: 0.130335	Sterimol/B1: 2.58354	Sterimol/B2: 3.20654	Sterimol/B3: 4.74705
Sterimol/B4: 6.91778	Sterimol/L: 15.7811

Surface and Volume Properties
Accessible surface: 537.661	Positive charged surface: 307.462	Negative charged surface: 230.199	Volume: 287.875
Hydrophobic surface: 365.278	Hydrophilic surface: 172.383

Pharmacophoric Properties
Hydrogen bond donors: 1	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.