MMsINC Database Search


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MMsINC code: MMs02242934

Type: Neutral
Formula: C₁₃H₁₀NO+

SMILES:

Oc1c2c([n+]3c(c1)cccc3)cccc2

InChI:

InChI=1/C13H9NO/c15-13-9-10-5-3-4-8-14(10)12-7-2-1-6-11(12)13/h1-9H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8305 kcal/mol

Physical Properties
Molecular Weight: 196.229 g/mol	logS: -2.91479	SlogP: 2.2841	Reactive groups: 0

Topological Properties
Globularity: 0.00404831	Sterimol/B1: 2.16942	Sterimol/B2: 2.18163	Sterimol/B3: 3.59321
Sterimol/B4: 5.62069	Sterimol/L: 11.9856

Surface and Volume Properties
Accessible surface: 385.054	Positive charged surface: 218.768	Negative charged surface: 160.75	Volume: 191.375
Hydrophobic surface: 309.757	Hydrophilic surface: 75.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.