MMsINC Database Search


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MMsINC code: MMs01032300

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2ncccc12)CC(=O)N

InChI:

InChI=1/C16H14N4O3/c17-13(21)10-19-14-12(7-4-8-18-14)15(22)20(16(19)23)9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9633 kcal/mol

Physical Properties
Molecular Weight: 310.313 g/mol	logS: -2.8255	SlogP: 1.4157	Reactive groups: 0

Topological Properties
Globularity: 0.112827	Sterimol/B1: 2.2195	Sterimol/B2: 4.62498	Sterimol/B3: 5.15355
Sterimol/B4: 6.28342	Sterimol/L: 13.2318

Surface and Volume Properties
Accessible surface: 526.029	Positive charged surface: 333.651	Negative charged surface: 192.378	Volume: 278.5
Hydrophobic surface: 356.099	Hydrophilic surface: 169.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.