MMsINC Database Search


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MMsINC code: MMs02814610

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

O=C1N(c2ccccc2)C(=O)N=C2N(c3c(N=C12)cccc3)CCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.376 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -4.80542	SlogP: 2.7908	Reactive groups: 0

Topological Properties
Globularity: 0.0859855	Sterimol/B1: 2.33984	Sterimol/B2: 2.34098	Sterimol/B3: 4.81027
Sterimol/B4: 9.24399	Sterimol/L: 16.3288

Surface and Volume Properties
Accessible surface: 582.334	Positive charged surface: 372.542	Negative charged surface: 209.792	Volume: 319.25
Hydrophobic surface: 472.171	Hydrophilic surface: 110.163

Pharmacophoric Properties
Hydrogen bond donors: 0	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.