MMsINC Database Search


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MMsINC code: MMs00422733

Type: Neutral
Formula: C₁₃H₈N₆

SMILES:

n1ccccc1-c1nnnn1-c1cc(ccc1)C#N

InChI:

InChI=1/C13H8N6/c14-9-10-4-3-5-11(8-10)19-13(16-17-18-19)12-6-1-2-7-15-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9451 kcal/mol

Physical Properties
Molecular Weight: 248.249 g/mol	logS: -2.80058	SlogP: 1.59598	Reactive groups: 0

Topological Properties
Globularity: 0.069758	Sterimol/B1: 3.23777	Sterimol/B2: 3.50803	Sterimol/B3: 3.64099
Sterimol/B4: 6.14696	Sterimol/L: 14.0163

Surface and Volume Properties
Accessible surface: 442.111	Positive charged surface: 206.257	Negative charged surface: 201.851	Volume: 227.5
Hydrophobic surface: 314.707	Hydrophilic surface: 127.404

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.