MMsINC Database Search


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MMsINC code: MMs00844113

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

O=C1N(CC(=O)Nc2ncccc2)C(=O)N(c2c1cccc2)C

InChI:

InChI=1/C16H14N4O3/c1-19-12-7-3-2-6-11(12)15(22)20(16(19)23)10-14(21)18-13-8-4-5-9-17-13/h2-9H,10H2,1H3,(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4561 kcal/mol

Physical Properties
Molecular Weight: 310.313 g/mol	logS: -2.77547	SlogP: 1.7323	Reactive groups: 0

Topological Properties
Globularity: 0.104889	Sterimol/B1: 2.11388	Sterimol/B2: 3.46395	Sterimol/B3: 4.94276
Sterimol/B4: 7.21938	Sterimol/L: 16.353

Surface and Volume Properties
Accessible surface: 532.138	Positive charged surface: 344.761	Negative charged surface: 187.376	Volume: 281.625
Hydrophobic surface: 413.472	Hydrophilic surface: 118.666

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.