MMsINC Database Search


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MMsINC code: MMs02668798

Type: Neutral
Formula: C₁₃H₁₀NO+

SMILES:

Oc1cc2[n+]3c(ccc2cc1)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5809 kcal/mol

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

Topological Properties
Globularity: 0.0037296	Sterimol/B1: 2.12347	Sterimol/B2: 2.23303	Sterimol/B3: 3.57262
Sterimol/B4: 5.47363	Sterimol/L: 11.9359

Surface and Volume Properties
Accessible surface: 389.233	Positive charged surface: 221.158	Negative charged surface: 162.539	Volume: 192.875
Hydrophobic surface: 306.909	Hydrophilic surface: 82.324

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.