MMsINC Database Search


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MMsINC code: MMs00843138

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O=C1N(N=C(C=C1)c1ccc(cc1)C)CC(=O)NCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.631 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -3.92689	SlogP: 2.07532	Reactive groups: 0

Topological Properties
Globularity: 0.0241928	Sterimol/B1: 2.35338	Sterimol/B2: 3.00743	Sterimol/B3: 3.48498
Sterimol/B4: 8.62223	Sterimol/L: 19.1786

Surface and Volume Properties
Accessible surface: 624.523	Positive charged surface: 376.362	Negative charged surface: 248.162	Volume: 321.625
Hydrophobic surface: 508.142	Hydrophilic surface: 116.381

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.