MMsINC Database Search


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MMsINC code: MMs03211780

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O(CC)c1ncc2[nH]c3c(c2c1)cccc3

InChI:

InChI=1/C13H12N2O/c1-2-16-13-7-10-9-5-3-4-6-11(9)15-12(10)8-14-13/h3-8,15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3499 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.95217	SlogP: 3.1148	Reactive groups: 0

Topological Properties
Globularity: 0.00875866	Sterimol/B1: 2.37506	Sterimol/B2: 2.37598	Sterimol/B3: 3.30648
Sterimol/B4: 5.38028	Sterimol/L: 15.1321

Surface and Volume Properties
Accessible surface: 436.129	Positive charged surface: 282.812	Negative charged surface: 142.142	Volume: 211.5
Hydrophobic surface: 367.094	Hydrophilic surface: 69.035

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.