MMsINC Database Search


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MMsINC code: MMs01004422

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O(C)c1ccc(Nc2n3c(nc2-c2cc(O)ccc2)C=NC=C3)cc1

InChI:

InChI=1/C19H16N4O2/c1-25-16-7-5-14(6-8-16)21-19-18(13-3-2-4-15(24)11-13)22-17-12-20-9-10-23(17)19/h2-12,21,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.231 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.01916	SlogP: 3.8686	Reactive groups: 0

Topological Properties
Globularity: 0.119576	Sterimol/B1: 2.27165	Sterimol/B2: 3.68051	Sterimol/B3: 5.68144
Sterimol/B4: 8.42635	Sterimol/L: 15.5929

Surface and Volume Properties
Accessible surface: 573.74	Positive charged surface: 394.186	Negative charged surface: 179.555	Volume: 314.875
Hydrophobic surface: 438.749	Hydrophilic surface: 134.991

Pharmacophoric Properties
Hydrogen bond donors: 2	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.