MMsINC Database Search


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MMsINC code: MMs03725644

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

O=C1N=C2C(C=CC=C2)=C1c1[nH]c2c(cccc2)c1NOC(=O)N(C)C

InChI:

InChI=1/C19H16N4O3/c1-23(2)19(25)26-22-16-12-8-4-6-10-14(12)20-17(16)15-11-7-3-5-9-13(11)21-18(15)24/h3-10,20,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.108 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -4.31922	SlogP: 3.0538	Reactive groups: 0

Topological Properties
Globularity: 0.096655	Sterimol/B1: 2.17635	Sterimol/B2: 4.1294	Sterimol/B3: 5.15847
Sterimol/B4: 10.6375	Sterimol/L: 15.0048

Surface and Volume Properties
Accessible surface: 595.82	Positive charged surface: 361.434	Negative charged surface: 228.176	Volume: 321.875
Hydrophobic surface: 452.764	Hydrophilic surface: 143.056

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.