MMsINC Database Search


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MMsINC code: MMs02614440

Type: Neutral
Formula: C₁₇H₁₄N₆

SMILES:

n1c(cc(nc1-c1cccnc1)NCCC#N)-c1cccnc1

InChI:

InChI=1/C17H14N6/c18-6-3-9-21-16-10-15(13-4-1-7-19-11-13)22-17(23-16)14-5-2-8-20-12-14/h1-2,4-5,7-8,10-12H,3,9H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9709 kcal/mol

Physical Properties
Molecular Weight: 302.341 g/mol	logS: -3.21931	SlogP: 2.92618	Reactive groups: 0

Topological Properties
Globularity: 0.00821458	Sterimol/B1: 2.37492	Sterimol/B2: 2.37538	Sterimol/B3: 2.89147
Sterimol/B4: 10.1146	Sterimol/L: 16.5526

Surface and Volume Properties
Accessible surface: 559.437	Positive charged surface: 375.883	Negative charged surface: 172.482	Volume: 295.125
Hydrophobic surface: 390.825	Hydrophilic surface: 168.612

Pharmacophoric Properties
Hydrogen bond donors: 1	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.