MMsINC Database Search


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MMsINC code: MMs00068005

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

Oc1c(cccc1O)\C=N\c1ccccc1

InChI:

InChI=1/C13H11NO2/c15-12-8-4-5-10(13(12)16)9-14-11-6-2-1-3-7-11/h1-9,15-16H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1644 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.58572	SlogP: 2.8484	Reactive groups: 0

Topological Properties
Globularity: 0.0334466	Sterimol/B1: 2.68696	Sterimol/B2: 2.72938	Sterimol/B3: 3.93602
Sterimol/B4: 3.9452	Sterimol/L: 14.2242

Surface and Volume Properties
Accessible surface: 433.273	Positive charged surface: 254.681	Negative charged surface: 178.592	Volume: 209.375
Hydrophobic surface: 337.608	Hydrophilic surface: 95.665

Pharmacophoric Properties
Hydrogen bond donors: 2	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.