MMsINC Database Search


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MMsINC code: MMs01226602

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C/1Nc2c(cc(cc2)C)\C\1=N/NC(=O)c1ccccc1

InChI:

InChI=1/C16H13N3O2/c1-10-7-8-13-12(9-10)14(16(21)17-13)18-19-15(20)11-5-3-2-4-6-11/h2-9H,1H3,(H,19,20)(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4645 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.6618	SlogP: 2.08122	Reactive groups: 0

Topological Properties
Globularity: 0.00248534	Sterimol/B1: 2.10494	Sterimol/B2: 2.29371	Sterimol/B3: 2.51229
Sterimol/B4: 6.75473	Sterimol/L: 16.7877

Surface and Volume Properties
Accessible surface: 522.013	Positive charged surface: 285.987	Negative charged surface: 236.026	Volume: 264.375
Hydrophobic surface: 387.445	Hydrophilic surface: 134.568

Pharmacophoric Properties
Hydrogen bond donors: 2	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.