MMsINC Database Search


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MMsINC code: MMs01921396

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O(c1ccc(NC(=O)C)cc1)c1nc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C21H16N4O2/c1-14(26)23-15-9-11-16(12-10-15)27-21-17-6-2-3-7-18(17)24-20(25-21)19-8-4-5-13-22-19/h2-13H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.995 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -5.83416	SlogP: 4.4425	Reactive groups: 0

Topological Properties
Globularity: 0.0503851	Sterimol/B1: 2.87168	Sterimol/B2: 4.47308	Sterimol/B3: 5.10395
Sterimol/B4: 7.75987	Sterimol/L: 17.1003

Surface and Volume Properties
Accessible surface: 623.146	Positive charged surface: 374.995	Negative charged surface: 242.323	Volume: 337.375
Hydrophobic surface: 520.134	Hydrophilic surface: 103.012

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.