MMsINC Database Search


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MMsINC code: MMs03599774

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(CC)c1cc(ccc1O)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H15N3O2/c1-2-23-17-10-12(7-8-16(17)22)9-13(11-19)18-20-14-5-3-4-6-15(14)21-18/h3-10,22H,2H2,1H3,(H,20,21)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4976 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.28628	SlogP: 3.73138	Reactive groups: 0

Topological Properties
Globularity: 0.110627	Sterimol/B1: 2.18258	Sterimol/B2: 4.54321	Sterimol/B3: 5.55339
Sterimol/B4: 7.56852	Sterimol/L: 15.1513

Surface and Volume Properties
Accessible surface: 551.348	Positive charged surface: 337.945	Negative charged surface: 213.402	Volume: 292.625
Hydrophobic surface: 376.211	Hydrophilic surface: 175.137

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.