MMsINC Database Search


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MMsINC code: MMs03107793

Type: Neutral
Formula: C₁₇H₁₃N₅

SMILES:

n1cnc(NCc2cccnc2)cc1-c1cc(ccc1)C#N

InChI:

InChI=1/C17H13N5/c18-9-13-3-1-5-15(7-13)16-8-17(22-12-21-16)20-11-14-4-2-6-19-10-14/h1-8,10,12H,11H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2974 kcal/mol

Physical Properties
Molecular Weight: 287.326 g/mol	logS: -3.65133	SlogP: 3.28878	Reactive groups: 0

Topological Properties
Globularity: 0.0341913	Sterimol/B1: 2.54194	Sterimol/B2: 3.50756	Sterimol/B3: 3.72985
Sterimol/B4: 7.98654	Sterimol/L: 18.6416

Surface and Volume Properties
Accessible surface: 543.606	Positive charged surface: 338.995	Negative charged surface: 199.076	Volume: 280
Hydrophobic surface: 358.341	Hydrophilic surface: 185.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.