MMsINC Database Search


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MMsINC code: MMs00042092

Type: Neutral
Formula: C₁₁H₈N₂O₂

SMILES:

O(C)c1cc(O)c(cc1)C=C(C#N)C#N

InChI:

InChI=1/C11H8N2O2/c1-15-10-3-2-9(11(14)5-10)4-8(6-12)7-13/h2-5,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4824 kcal/mol

Physical Properties
Molecular Weight: 200.197 g/mol	logS: -2.31702	SlogP: 1.83137	Reactive groups: 0

Topological Properties
Globularity: 0.0380963	Sterimol/B1: 2.46044	Sterimol/B2: 3.33775	Sterimol/B3: 3.81178
Sterimol/B4: 5.28727	Sterimol/L: 13.9787

Surface and Volume Properties
Accessible surface: 410.794	Positive charged surface: 242.158	Negative charged surface: 168.636	Volume: 190.5
Hydrophobic surface: 211.826	Hydrophilic surface: 198.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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.