MMsINC Database Search


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MMsINC code: MMs00310903

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O(C)c1cc(ccc1)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C18H15N3O/c1-12-6-7-16-17(8-12)21-18(20-16)14(11-19)9-13-4-3-5-15(10-13)22-2/h3-10H,1-2H3,(H,20,21)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7269 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -4.79494	SlogP: 3.9441	Reactive groups: 0

Topological Properties
Globularity: 0.0138617	Sterimol/B1: 2.71981	Sterimol/B2: 3.06111	Sterimol/B3: 3.33693
Sterimol/B4: 5.29381	Sterimol/L: 17.6944

Surface and Volume Properties
Accessible surface: 546.222	Positive charged surface: 333.122	Negative charged surface: 213.1	Volume: 287.25
Hydrophobic surface: 450.274	Hydrophilic surface: 95.948

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.