MMsINC Database Search


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MMsINC code: MMs00890669

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)Nc1cc(ccc1)C)C=CC=C2

InChI:

InChI=1/C19H16N4O2/c1-12-6-5-7-13(10-12)20-18(24)15-11-14-17(22(15)2)21-16-8-3-4-9-23(16)19(14)25/h3-11H,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0306 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.25801	SlogP: 3.51432	Reactive groups: 0

Topological Properties
Globularity: 0.0177808	Sterimol/B1: 2.56275	Sterimol/B2: 2.58787	Sterimol/B3: 3.86803
Sterimol/B4: 5.94681	Sterimol/L: 18.5892

Surface and Volume Properties
Accessible surface: 573.434	Positive charged surface: 319.353	Negative charged surface: 254.081	Volume: 310.125
Hydrophobic surface: 481.593	Hydrophilic surface: 91.841

Pharmacophoric Properties
Hydrogen bond donors: 1	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.