MMsINC Database Search


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MMsINC code: MMs02433309

Type: Neutral
Formula: C₁₃H₉NO₂

SMILES:

Oc1cc\2c(-c3c(cccc3)/C/2=N/O)cc1

InChI:

InChI=1/C13H9NO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(14-16)12(10)7-8/h1-7,15-16H/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2203 kcal/mol

Physical Properties
Molecular Weight: 211.22 g/mol	logS: -3.69184	SlogP: 2.5992	Reactive groups: 0

Topological Properties
Globularity: 0.00350943	Sterimol/B1: 2.10869	Sterimol/B2: 2.24963	Sterimol/B3: 3.24576
Sterimol/B4: 6.77549	Sterimol/L: 12.5372

Surface and Volume Properties
Accessible surface: 407.448	Positive charged surface: 219.685	Negative charged surface: 176.238	Volume: 198.375
Hydrophobic surface: 277.876	Hydrophilic surface: 129.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.