MMsINC Database Search


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MMsINC code: MMs00893578

Type: Neutral
Formula: C₂₁H₁₆N₄O₃

SMILES:

o1nc(nc1-c1cc(OC)ccc1)-c1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C21H16N4O3/c1-27-18-6-2-4-15(12-18)21-24-19(25-28-21)14-7-9-17(10-8-14)23-20(26)16-5-3-11-22-13-16/h2-13H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.405 kcal/mol

Physical Properties
Molecular Weight: 372.384 g/mol	logS: -6.7998	SlogP: 4.0595	Reactive groups: 0

Topological Properties
Globularity: 0.00491956	Sterimol/B1: 2.37734	Sterimol/B2: 2.77477	Sterimol/B3: 4.56656
Sterimol/B4: 4.60024	Sterimol/L: 23.4956

Surface and Volume Properties
Accessible surface: 645.488	Positive charged surface: 399.954	Negative charged surface: 245.534	Volume: 344.875
Hydrophobic surface: 533.841	Hydrophilic surface: 111.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.