MMsINC Database Search


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MMsINC code: MMs00336981

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(C)c1cc(cc(OC)c1)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H15N3O2/c1-22-14-8-12(9-15(10-14)23-2)7-13(11-19)18-20-16-5-3-4-6-17(16)21-18/h3-10H,1-2H3,(H,20,21)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3967 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.3714	SlogP: 3.64428	Reactive groups: 0

Topological Properties
Globularity: 0.0162202	Sterimol/B1: 2.23482	Sterimol/B2: 2.51449	Sterimol/B3: 3.759
Sterimol/B4: 6.82529	Sterimol/L: 17.2938

Surface and Volume Properties
Accessible surface: 562.254	Positive charged surface: 367.906	Negative charged surface: 194.348	Volume: 295
Hydrophobic surface: 455.071	Hydrophilic surface: 107.183

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.