MMsINC Database Search


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MMsINC code: MMs03110000

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1ccccc1CNc1ncnc(c1)-c1cc(ccc1)C#N

InChI:

InChI=1/C19H16N4O/c1-24-18-8-3-2-6-16(18)12-21-19-10-17(22-13-23-19)15-7-4-5-14(9-15)11-20/h2-10,13H,12H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0257 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.95985	SlogP: 3.90238	Reactive groups: 0

Topological Properties
Globularity: 0.0982575	Sterimol/B1: 2.32712	Sterimol/B2: 4.83609	Sterimol/B3: 5.40507
Sterimol/B4: 6.84844	Sterimol/L: 18.6398

Surface and Volume Properties
Accessible surface: 593.645	Positive charged surface: 375.145	Negative charged surface: 213.659	Volume: 312.25
Hydrophobic surface: 419.538	Hydrophilic surface: 174.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.