MMsINC Database Search


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MMsINC code: MMs03198632

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(\N=C(/N)\c1ncccc1)C(=O)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C16H15N3O2/c1-12-5-7-13(8-6-12)9-10-15(20)21-19-16(17)14-4-2-3-11-18-14/h2-11H,1H3,(H2,17,19)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.692 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.80275	SlogP: 2.26692	Reactive groups: 0

Topological Properties
Globularity: 0.00162594	Sterimol/B1: 2.10392	Sterimol/B2: 2.51231	Sterimol/B3: 3.53497
Sterimol/B4: 4.71568	Sterimol/L: 19.5854

Surface and Volume Properties
Accessible surface: 558.678	Positive charged surface: 328.706	Negative charged surface: 229.972	Volume: 273.125
Hydrophobic surface: 429.312	Hydrophilic surface: 129.366

Pharmacophoric Properties
Hydrogen bond donors: 1	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.