MMsINC Database Search


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MMsINC code: MMs00477761

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(\C(=C/Nc1ncccc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C16H13N3O/c1-12-5-7-13(8-6-12)16(20)14(10-17)11-19-15-4-2-3-9-18-15/h2-9,11H,1H3,(H,18,19)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8634 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.46716	SlogP: 3.0923	Reactive groups: 1

Topological Properties
Globularity: 0.0104131	Sterimol/B1: 2.51838	Sterimol/B2: 2.76026	Sterimol/B3: 4.02144
Sterimol/B4: 4.40282	Sterimol/L: 17.5038

Surface and Volume Properties
Accessible surface: 510.719	Positive charged surface: 275.74	Negative charged surface: 234.979	Volume: 261.375
Hydrophobic surface: 384.963	Hydrophilic surface: 125.756

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.