MMsINC Database Search


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MMsINC code: MMs02693529

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

Oc1cc(ccc1)\C=N\c1ccccc1

InChI:

InChI=1/C13H11NO/c15-13-8-4-5-11(9-13)10-14-12-6-2-1-3-7-12/h1-10,15H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3842 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -2.94767	SlogP: 3.1428	Reactive groups: 0

Topological Properties
Globularity: 0.0311349	Sterimol/B1: 2.64044	Sterimol/B2: 2.82218	Sterimol/B3: 3.28875
Sterimol/B4: 4.25175	Sterimol/L: 14.1439

Surface and Volume Properties
Accessible surface: 430.422	Positive charged surface: 245.303	Negative charged surface: 185.119	Volume: 202.25
Hydrophobic surface: 362.672	Hydrophilic surface: 67.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.