MMsINC Database Search


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MMsINC code: MMs01074163

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H16N4O2/c1-12(23)21-15-8-6-13(7-9-15)18(24)22-20-11-14-10-19-17-5-3-2-4-16(14)17/h2-11,19H,1H3,(H,21,23)(H,22,24)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9635 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -4.0375	SlogP: 2.8902	Reactive groups: 0

Topological Properties
Globularity: 0.00359526	Sterimol/B1: 2.5289	Sterimol/B2: 2.54258	Sterimol/B3: 4.29021
Sterimol/B4: 5.32189	Sterimol/L: 19.7381

Surface and Volume Properties
Accessible surface: 586.983	Positive charged surface: 333.596	Negative charged surface: 248.298	Volume: 304.75
Hydrophobic surface: 411.262	Hydrophilic surface: 175.721

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.