MMsINC Database Search


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MMsINC code: MMs02316720

Type: Neutral
Formula: C₁₄H₁₀NO₂+

SMILES:

O1c2c3c(cc4[n+](c3)cccc4)ccc2OC1

InChI:

InChI=1/C14H10NO2/c1-2-6-15-8-12-10(7-11(15)3-1)4-5-13-14(12)17-9-16-13/h1-8H,9H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8961 kcal/mol

Physical Properties
Molecular Weight: 224.239 g/mol	logS: -3.26304	SlogP: 2.3072	Reactive groups: 0

Topological Properties
Globularity: 0.00803865	Sterimol/B1: 2.31922	Sterimol/B2: 2.65625	Sterimol/B3: 4.19808
Sterimol/B4: 4.70718	Sterimol/L: 12.963

Surface and Volume Properties
Accessible surface: 420.673	Positive charged surface: 274.08	Negative charged surface: 135.522	Volume: 210.5
Hydrophobic surface: 326.461	Hydrophilic surface: 94.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.