MMsINC Database Search


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MMsINC code: MMs00991122

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C1N(N=Cn2c1ccc2)CC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C17H16N4O2/c22-16(19-9-7-13-4-1-2-5-14(13)10-19)11-21-17(23)15-6-3-8-20(15)12-18-21/h1-6,8,12H,7,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6749 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -2.57264	SlogP: 1.58657	Reactive groups: 0

Topological Properties
Globularity: 0.0767933	Sterimol/B1: 3.52205	Sterimol/B2: 3.63396	Sterimol/B3: 4.63576
Sterimol/B4: 4.71418	Sterimol/L: 17.5231

Surface and Volume Properties
Accessible surface: 545.314	Positive charged surface: 329.549	Negative charged surface: 215.765	Volume: 291
Hydrophobic surface: 410.291	Hydrophilic surface: 135.023

Pharmacophoric Properties
Hydrogen bond donors: 0	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.