MMsINC Database Search


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MMsINC code: MMs02477989

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

ON/C(=N/c1ccccc1)/Nc1ccccc1

InChI:

InChI=1/C13H13N3O/c17-16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10,17H,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.826 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -3.2562	SlogP: 2.765	Reactive groups: 0

Topological Properties
Globularity: 0.0847963	Sterimol/B1: 2.59519	Sterimol/B2: 3.02277	Sterimol/B3: 3.6458
Sterimol/B4: 6.94964	Sterimol/L: 13.8504

Surface and Volume Properties
Accessible surface: 458.253	Positive charged surface: 266.713	Negative charged surface: 191.54	Volume: 224.625
Hydrophobic surface: 365.245	Hydrophilic surface: 93.008

Pharmacophoric Properties
Hydrogen bond donors: 3	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.