MMsINC Database Search


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MMsINC code: MMs00854410

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O(CC)c1ccc(cc1)C=1NC(=O)c2c(n(nc2)-c2ccccc2)N=1

InChI:

InChI=1/C19H16N4O2/c1-2-25-15-10-8-13(9-11-15)17-21-18-16(19(24)22-17)12-20-23(18)14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4008 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.80211	SlogP: 3.0927	Reactive groups: 0

Topological Properties
Globularity: 0.014508	Sterimol/B1: 2.61469	Sterimol/B2: 2.94096	Sterimol/B3: 4.40085
Sterimol/B4: 7.77146	Sterimol/L: 17.5578

Surface and Volume Properties
Accessible surface: 587.959	Positive charged surface: 338.556	Negative charged surface: 249.403	Volume: 313
Hydrophobic surface: 467.431	Hydrophilic surface: 120.528

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.