MMsINC Database Search


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MMsINC code: MMs01635010

Type: Neutral
Formula: C₁₉H₁₆N₅+

SMILES:

[nH+]1c2c([nH]c1N\N=C(\c1ccccc1)/c1ccncc1)cccc2

InChI:

InChI=1/C19H15N5/c1-2-6-14(7-3-1)18(15-10-12-20-13-11-15)23-24-19-21-16-8-4-5-9-17(16)22-19/h1-13H,(H2,21,22,24)/p+1/b23-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4243 kcal/mol

Physical Properties
Molecular Weight: 314.372 g/mol	logS: -4.81252	SlogP: 3.2415	Reactive groups: 0

Topological Properties
Globularity: 0.0451016	Sterimol/B1: 2.46105	Sterimol/B2: 3.52732	Sterimol/B3: 3.56019
Sterimol/B4: 9.84617	Sterimol/L: 15.9142

Surface and Volume Properties
Accessible surface: 584.18	Positive charged surface: 383.794	Negative charged surface: 200.386	Volume: 309.625
Hydrophobic surface: 478.783	Hydrophilic surface: 105.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs01635011
ENAMINE-ZINC05696235