MMsINC Database Search


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MMsINC code: MMs02261579

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O=C1NC(=NC(=C1CCC(=O)Nc1ccccc1)c1ccccc1)N

InChI:

InChI=1/C19H18N4O2/c20-19-22-17(13-7-3-1-4-8-13)15(18(25)23-19)11-12-16(24)21-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,24)(H3,20,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5271 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.45037	SlogP: 2.2611	Reactive groups: 0

Topological Properties
Globularity: 0.0742435	Sterimol/B1: 2.47759	Sterimol/B2: 3.52075	Sterimol/B3: 3.78361
Sterimol/B4: 8.91391	Sterimol/L: 17.0438

Surface and Volume Properties
Accessible surface: 597.561	Positive charged surface: 363.961	Negative charged surface: 233.601	Volume: 318.625
Hydrophobic surface: 404.754	Hydrophilic surface: 192.807

Pharmacophoric Properties
Hydrogen bond donors: 3	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.