MMsINC Database Search


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MMsINC code: MMs02095526

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O=C(N(C)C)c1[nH]cc(c1)-c1n[nH]cc1-c1ccccc1

InChI:

InChI=1/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5038 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -3.27876	SlogP: 2.7736	Reactive groups: 0

Topological Properties
Globularity: 0.0510737	Sterimol/B1: 3.15531	Sterimol/B2: 3.2186	Sterimol/B3: 5.4605
Sterimol/B4: 5.60822	Sterimol/L: 14.1085

Surface and Volume Properties
Accessible surface: 515.012	Positive charged surface: 335.631	Negative charged surface: 176.886	Volume: 272.875
Hydrophobic surface: 366.258	Hydrophilic surface: 148.754

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.