MMsINC Database Search


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MMsINC code: MMs03310069

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n1c2c(cccc2)c(cc1-n1nc(cc1N)C)-c1ccccc1

InChI:

InChI=1/C19H16N4/c1-13-11-18(20)23(22-13)19-12-16(14-7-3-2-4-8-14)15-9-5-6-10-17(15)21-19/h2-12H,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.996 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -5.2105	SlogP: 3.97812	Reactive groups: 0

Topological Properties
Globularity: 0.0486583	Sterimol/B1: 2.5176	Sterimol/B2: 2.91543	Sterimol/B3: 4.01655
Sterimol/B4: 8.93223	Sterimol/L: 14.1812

Surface and Volume Properties
Accessible surface: 553.274	Positive charged surface: 311.186	Negative charged surface: 233.576	Volume: 300.875
Hydrophobic surface: 473.843	Hydrophilic surface: 79.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.