MMsINC Database Search


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MMsINC code: MMs02143292

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

SMILES:

OC(=O)c1ccccc1C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C16H16N4O3/c21-14(12-4-1-2-5-13(12)15(22)23)19-8-10-20(11-9-19)16-17-6-3-7-18-16/h1-7H,8-11H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.737 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -2.76961	SlogP: 1.1372	Reactive groups: 0

Topological Properties
Globularity: 0.150301	Sterimol/B1: 2.49193	Sterimol/B2: 3.46779	Sterimol/B3: 4.52825
Sterimol/B4: 6.90917	Sterimol/L: 15.32

Surface and Volume Properties
Accessible surface: 530.863	Positive charged surface: 384.279	Negative charged surface: 146.584	Volume: 285.875
Hydrophobic surface: 395.842	Hydrophilic surface: 135.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02143293
MAYBRIDGE-ZINC00157237