MMsINC Database Search


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MMsINC code: MMs02671290

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(OCc1[nH]c2c(n1)cccc2)=O)C

InChI:

InChI=1/C19H16N4O3/c1-12(23-11-20-14-7-3-2-6-13(14)18(23)24)19(25)26-10-17-21-15-8-4-5-9-16(15)22-17/h2-9,11-12H,10H2,1H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1367 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -4.73654	SlogP: 3.0768	Reactive groups: 0

Topological Properties
Globularity: 0.0405098	Sterimol/B1: 2.30477	Sterimol/B2: 2.33064	Sterimol/B3: 5.31256
Sterimol/B4: 5.40802	Sterimol/L: 20.2436

Surface and Volume Properties
Accessible surface: 606.318	Positive charged surface: 353.407	Negative charged surface: 252.911	Volume: 319.875
Hydrophobic surface: 457.137	Hydrophilic surface: 149.181

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.