MMsINC Database Search


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MMsINC code: MMs02227742

Type: Neutral
Formula: C₁₄H₁₀NO₂+

SMILES:

O1c2c(OC1)cc1c(cc3[n+](c1)cccc3)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.082 kcal/mol

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

Topological Properties
Globularity: 0.0070274	Sterimol/B1: 2.33438	Sterimol/B2: 2.68294	Sterimol/B3: 3.32739
Sterimol/B4: 4.63597	Sterimol/L: 14.1466

Surface and Volume Properties
Accessible surface: 423.549	Positive charged surface: 272.213	Negative charged surface: 140.265	Volume: 210.375
Hydrophobic surface: 324.598	Hydrophilic surface: 98.951

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.