MMsINC Database Search


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MMsINC code: MMs00102062

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O(C)c1cc2c(nc(cc2N)C)cc1

InChI:

InChI=1/C11H12N2O/c1-7-5-10(12)9-6-8(14-2)3-4-11(9)13-7/h3-6H,1-2H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9033 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.05807	SlogP: 2.13402	Reactive groups: 0

Topological Properties
Globularity: 0.013627	Sterimol/B1: 2.37575	Sterimol/B2: 2.51203	Sterimol/B3: 2.93922
Sterimol/B4: 5.9973	Sterimol/L: 13.1677

Surface and Volume Properties
Accessible surface: 394.571	Positive charged surface: 270.427	Negative charged surface: 118.552	Volume: 188.625
Hydrophobic surface: 314.256	Hydrophilic surface: 80.315

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.