MMsINC Database Search


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MMsINC code: MMs00003570

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O(C)c1cc2[nH]c3c(c2cc1)ccnc3C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3206 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.62709	SlogP: 3.03312	Reactive groups: 0

Topological Properties
Globularity: 0.0105267	Sterimol/B1: 2.34136	Sterimol/B2: 2.37653	Sterimol/B3: 2.51198
Sterimol/B4: 6.15057	Sterimol/L: 13.9554

Surface and Volume Properties
Accessible surface: 427.021	Positive charged surface: 286.959	Negative charged surface: 128.094	Volume: 210
Hydrophobic surface: 389.11	Hydrophilic surface: 37.911

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