MMsINC Database Search


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MMsINC code: MMs03783393

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)-c1nc(N)c(C#N)c(-c2ccncc2)c1C

InChI:

InChI=1/C19H16N4O/c1-12-17(13-7-9-22-10-8-13)16(11-20)19(21)23-18(12)14-3-5-15(24-2)6-4-14/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)=97.8921 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.28408	SlogP: 3.5815	Reactive groups: 0

Topological Properties
Globularity: 0.0602072	Sterimol/B1: 3.0079	Sterimol/B2: 3.32503	Sterimol/B3: 3.60783
Sterimol/B4: 7.47385	Sterimol/L: 16.2094

Surface and Volume Properties
Accessible surface: 553.736	Positive charged surface: 379.265	Negative charged surface: 171.337	Volume: 307.5
Hydrophobic surface: 391.791	Hydrophilic surface: 161.945

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.