MMsINC Database Search


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MMsINC code: MMs00114828

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n12nc(cc1N=C(C=C2N)c1ccc(cc1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.273 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -5.58636	SlogP: 3.75002	Reactive groups: 0

Topological Properties
Globularity: 0.00185662	Sterimol/B1: 2.10324	Sterimol/B2: 2.51218	Sterimol/B3: 3.35479
Sterimol/B4: 6.67864	Sterimol/L: 18.7511

Surface and Volume Properties
Accessible surface: 567.566	Positive charged surface: 312.872	Negative charged surface: 254.693	Volume: 301.625
Hydrophobic surface: 478.694	Hydrophilic surface: 88.872

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.