MMsINC Database Search


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MMsINC code: MMs01750988

Type: Neutral
Formula: C₁₉H₁₅N₇

SMILES:

n1ccccc1-c1nc-2n(n1)C=Nc1n(ncc1-2)-c1ccc(cc1C)C

InChI:

InChI=1/C19H15N7/c1-12-6-7-16(13(2)9-12)26-18-14(10-22-26)19-23-17(24-25(19)11-21-18)15-5-3-4-8-20-15/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.602 kcal/mol

Physical Properties
Molecular Weight: 341.378 g/mol	logS: -5.61565	SlogP: 3.33114	Reactive groups: 0

Topological Properties
Globularity: 0.0184883	Sterimol/B1: 2.98161	Sterimol/B2: 3.1382	Sterimol/B3: 3.16296
Sterimol/B4: 5.724	Sterimol/L: 19.9101

Surface and Volume Properties
Accessible surface: 597.527	Positive charged surface: 377.529	Negative charged surface: 219.998	Volume: 320.625
Hydrophobic surface: 496.222	Hydrophilic surface: 101.305

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.