MMsINC Database Search


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MMsINC code: MMs01059576

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C1N(C=C(NC(=O)Nc2cccnc2)c2c1cccc2)CC(C)C

InChI:

InChI=1/C19H20N4O2/c1-13(2)11-23-12-17(15-7-3-4-8-16(15)18(23)24)22-19(25)21-14-6-5-9-20-10-14/h3-10,12-13H,11H2,1-2H3,(H2,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.298 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.1958	SlogP: 3.3135	Reactive groups: 0

Topological Properties
Globularity: 0.0636697	Sterimol/B1: 3.07293	Sterimol/B2: 4.64644	Sterimol/B3: 4.77077
Sterimol/B4: 6.57422	Sterimol/L: 17.1874

Surface and Volume Properties
Accessible surface: 589.994	Positive charged surface: 403.776	Negative charged surface: 186.218	Volume: 325.125
Hydrophobic surface: 461.636	Hydrophilic surface: 128.358

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.