MMsINC Database Search


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MMsINC code: MMs02253671

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

Oc1cc2Cc3cc(N)ccc3-c2cc1

InChI:

InChI=1/C13H11NO/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12/h1-4,6-7,15H,5,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.869 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -3.64107	SlogP: 2.54557	Reactive groups: 0

Topological Properties
Globularity: 0.00930566	Sterimol/B1: 2.29702	Sterimol/B2: 2.4597	Sterimol/B3: 2.75179
Sterimol/B4: 5.15687	Sterimol/L: 13.3636

Surface and Volume Properties
Accessible surface: 399.934	Positive charged surface: 246.006	Negative charged surface: 142.126	Volume: 193.75
Hydrophobic surface: 286.617	Hydrophilic surface: 113.317

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