MMsINC Database Search


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MMsINC code: MMs00294456

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H17N3O3/c1-23-16-9-12(10-17(24-2)18(16)25-3)8-13(11-20)19-21-14-6-4-5-7-15(14)22-19/h4-10H,1-3H3,(H,21,22)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.243 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.42178	SlogP: 3.65288	Reactive groups: 0

Topological Properties
Globularity: 0.0305352	Sterimol/B1: 2.4464	Sterimol/B2: 2.81117	Sterimol/B3: 3.87268
Sterimol/B4: 9.21333	Sterimol/L: 18.1432

Surface and Volume Properties
Accessible surface: 596.059	Positive charged surface: 425.422	Negative charged surface: 170.637	Volume: 319.625
Hydrophobic surface: 493.858	Hydrophilic surface: 102.201

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.