MMsINC Database Search


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MMsINC code: MMs00114827

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n12nc(C)c(c1N=C(C=C2N)c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.581 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -5.45703	SlogP: 3.75002	Reactive groups: 0

Topological Properties
Globularity: 0.0471435	Sterimol/B1: 3.31045	Sterimol/B2: 3.50545	Sterimol/B3: 3.93411
Sterimol/B4: 7.71951	Sterimol/L: 13.8739

Surface and Volume Properties
Accessible surface: 550.968	Positive charged surface: 314.826	Negative charged surface: 236.142	Volume: 298
Hydrophobic surface: 468.227	Hydrophilic surface: 82.741

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.