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MMsINC code: MMs00463600

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C1N(N)CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2(C)C

InChI:

InChI=1/C16H18N4O2/c1-16(2)14-10(9-5-3-4-6-11(9)18-14)7-12-15(22)19(17)8-13(21)20(12)16/h3-6,12,18H,7-8,17H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.709 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -3.00747	SlogP: 1.18367	Reactive groups: 0

Topological Properties
Globularity: 0.0944858	Sterimol/B1: 2.23856	Sterimol/B2: 2.5774	Sterimol/B3: 5.09744
Sterimol/B4: 6.63715	Sterimol/L: 14.4442

Surface and Volume Properties
Accessible surface: 494.154	Positive charged surface: 312.713	Negative charged surface: 175.776	Volume: 276.375
Hydrophobic surface: 326.075	Hydrophilic surface: 168.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.