MMsINC Database Search


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MMsINC code: MMs00045861

Type: Neutral
Formula: C₁₂H₁₀N₂O₃

SMILES:

O(C)c1c(OC)cc(cc1O)C=C(C#N)C#N

InChI:

InChI=1/C12H10N2O3/c1-16-11-5-8(3-9(6-13)7-14)4-10(15)12(11)17-2/h3-5,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3372 kcal/mol

Physical Properties
Molecular Weight: 230.223 g/mol	logS: -2.3674	SlogP: 1.83997	Reactive groups: 0

Topological Properties
Globularity: 0.0689035	Sterimol/B1: 2.06918	Sterimol/B2: 2.99229	Sterimol/B3: 3.27782
Sterimol/B4: 7.60877	Sterimol/L: 13.7953

Surface and Volume Properties
Accessible surface: 449.225	Positive charged surface: 300.252	Negative charged surface: 148.973	Volume: 215.75
Hydrophobic surface: 251.442	Hydrophilic surface: 197.783

Pharmacophoric Properties
Hydrogen bond donors: 1	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.