MMsINC Database Search


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MMsINC code: MMs01526623

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1[nH]ccc1

InChI:

InChI=1/C13H10N2O/c16-13-11(8-9-4-3-7-14-9)10-5-1-2-6-12(10)15-13/h1-8,14H,(H,15,16)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9845 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -2.58882	SlogP: 2.5074	Reactive groups: 0

Topological Properties
Globularity: 0.0171882	Sterimol/B1: 2.34208	Sterimol/B2: 2.48889	Sterimol/B3: 2.77308
Sterimol/B4: 5.61295	Sterimol/L: 13.8328

Surface and Volume Properties
Accessible surface: 411.377	Positive charged surface: 219.82	Negative charged surface: 191.557	Volume: 202.5
Hydrophobic surface: 315.566	Hydrophilic surface: 95.811

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.