MMsINC Database Search


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MMsINC code: MMs02561034

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O(C)c1ccccc1\C=C\C=N\NC(=O)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C19H18N4O2/c1-25-18-11-5-2-7-15(18)8-6-12-21-22-19(24)13-23-14-20-16-9-3-4-10-17(16)23/h2-12,14H,13H2,1H3,(H,22,24)/b8-6+,21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4859 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.4345	SlogP: 3.1267	Reactive groups: 0

Topological Properties
Globularity: 0.0393897	Sterimol/B1: 2.51913	Sterimol/B2: 3.54678	Sterimol/B3: 5.17218
Sterimol/B4: 6.77124	Sterimol/L: 19.4298

Surface and Volume Properties
Accessible surface: 635.232	Positive charged surface: 408.265	Negative charged surface: 226.967	Volume: 327.375
Hydrophobic surface: 524.175	Hydrophilic surface: 111.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.