MMsINC Database Search


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MMsINC code: MMs03230833

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

Oc1ccccc1\C=C\C(=O)c1ccncc1

InChI:

InChI=1/C14H11NO2/c16-13-4-2-1-3-11(13)5-6-14(17)12-7-9-15-10-8-12/h1-10,16H/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7841 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -2.34342	SlogP: 2.6833	Reactive groups: 1

Topological Properties
Globularity: 0.00182456	Sterimol/B1: 2.15769	Sterimol/B2: 2.19338	Sterimol/B3: 2.56389
Sterimol/B4: 5.91229	Sterimol/L: 14.6194

Surface and Volume Properties
Accessible surface: 445.967	Positive charged surface: 259.29	Negative charged surface: 186.678	Volume: 219.125
Hydrophobic surface: 350.993	Hydrophilic surface: 94.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.