MMsINC Database Search


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MMsINC code: MMs00044329

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O=C(C)c1cc2c(nc1C)ccnc2

InChI:

InChI=1/C11H10N2O/c1-7-10(8(2)14)5-9-6-12-4-3-11(9)13-7/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.367 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -1.34094	SlogP: 2.14082	Reactive groups: 0

Topological Properties
Globularity: 0.0205926	Sterimol/B1: 2.12641	Sterimol/B2: 2.36883	Sterimol/B3: 2.50529
Sterimol/B4: 6.75856	Sterimol/L: 11.9071

Surface and Volume Properties
Accessible surface: 376.529	Positive charged surface: 252.559	Negative charged surface: 118.409	Volume: 180.625
Hydrophobic surface: 313.827	Hydrophilic surface: 62.702

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.