MMsINC Database Search


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MMsINC code: MMs03944736

Type: Neutral
Formula: C₁₄H₁₃N₂O₂+

SMILES:

Oc1cc(ccc1O)-c1[nH]c2[n+](c1)ccc(c2)C

InChI:

InChI=1/C14H12N2O2/c1-9-4-5-16-8-11(15-14(16)6-9)10-2-3-12(17)13(18)7-10/h2-8,17-18H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.343 kcal/mol

Physical Properties
Molecular Weight: 241.27 g/mol	logS: -3.7281	SlogP: 2.14002	Reactive groups: 0

Topological Properties
Globularity: 0.00613421	Sterimol/B1: 2.35143	Sterimol/B2: 2.52221	Sterimol/B3: 3.34418
Sterimol/B4: 4.97249	Sterimol/L: 15.4709

Surface and Volume Properties
Accessible surface: 470.68	Positive charged surface: 315.38	Negative charged surface: 155.3	Volume: 230.5
Hydrophobic surface: 298.017	Hydrophilic surface: 172.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.