MMsINC Database Search


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MMsINC code: MMs00045209

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O(c1ccccc1)c1ncc(N)cc1

InChI:

InChI=1/C11H10N2O/c12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10/h1-8H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1336 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -1.94159	SlogP: 2.4561	Reactive groups: 0

Topological Properties
Globularity: 0.0898613	Sterimol/B1: 2.8107	Sterimol/B2: 3.22573	Sterimol/B3: 3.56995
Sterimol/B4: 4.73739	Sterimol/L: 12.7517

Surface and Volume Properties
Accessible surface: 397.319	Positive charged surface: 258.815	Negative charged surface: 138.504	Volume: 185.5
Hydrophobic surface: 329.047	Hydrophilic surface: 68.272

Pharmacophoric Properties
Hydrogen bond donors: 1	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.