MMsINC Database Search


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MMsINC code: MMs00544570

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(C)c1ccc(cc1O)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3048 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.43299	SlogP: 3.6497	Reactive groups: 0

Topological Properties
Globularity: 0.0141273	Sterimol/B1: 2.82341	Sterimol/B2: 3.16213	Sterimol/B3: 4.26472
Sterimol/B4: 4.66991	Sterimol/L: 19.2799

Surface and Volume Properties
Accessible surface: 561.206	Positive charged surface: 350.498	Negative charged surface: 210.708	Volume: 295.25
Hydrophobic surface: 418.783	Hydrophilic surface: 142.423

Pharmacophoric Properties
Hydrogen bond donors: 3	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.