MMsINC Database Search


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MMsINC code: MMs01582273

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1ccc(cc1C)C)\C(=C/c1ccncc1)\C#N

InChI:

InChI=1/C17H15N3O/c1-12-3-4-16(13(2)9-12)20-17(21)15(11-18)10-14-5-7-19-8-6-14/h3-10H,1-2H3,(H,20,21)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.183 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.6239	SlogP: 3.24412	Reactive groups: 0

Topological Properties
Globularity: 0.0284549	Sterimol/B1: 2.90858	Sterimol/B2: 2.97656	Sterimol/B3: 3.04375
Sterimol/B4: 5.60445	Sterimol/L: 16.9206

Surface and Volume Properties
Accessible surface: 531.062	Positive charged surface: 322.906	Negative charged surface: 208.156	Volume: 275.375
Hydrophobic surface: 433.51	Hydrophilic surface: 97.552

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.