MMsINC Database Search


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MMsINC code: MMs03653508

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)-c1c(-c2ncccc2)c(C#N)c(nc1C)N

InChI:

InChI=1/C19H16N4O/c1-12-17(13-6-8-14(24-2)9-7-13)18(15(11-20)19(21)23-12)16-5-3-4-10-22-16/h3-10H,1-2H3,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8299 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.437	SlogP: 3.5815	Reactive groups: 0

Topological Properties
Globularity: 0.101181	Sterimol/B1: 2.30168	Sterimol/B2: 3.01553	Sterimol/B3: 3.83238
Sterimol/B4: 9.8157	Sterimol/L: 14.9134

Surface and Volume Properties
Accessible surface: 545.711	Positive charged surface: 372.413	Negative charged surface: 169.696	Volume: 305.75
Hydrophobic surface: 393.896	Hydrophilic surface: 151.815

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.