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MMsINC code: MMs00456906

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

O=C1N(c2c(-c3[nH]nc(c13)C)cccc2)C

InChI:

InChI=1/C12H11N3O/c1-7-10-11(14-13-7)8-5-3-4-6-9(8)15(2)12(10)16/h3-6H,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7396 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -2.74799	SlogP: 1.97512	Reactive groups: 0

Topological Properties
Globularity: 0.0170079	Sterimol/B1: 2.0982	Sterimol/B2: 2.51202	Sterimol/B3: 4.66009
Sterimol/B4: 4.85279	Sterimol/L: 12.4324

Surface and Volume Properties
Accessible surface: 398.43	Positive charged surface: 250.673	Negative charged surface: 147.757	Volume: 202.125
Hydrophobic surface: 306.891	Hydrophilic surface: 91.539

Pharmacophoric Properties
Hydrogen bond donors: 2	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.