MMsINC Database Search


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MMsINC code: MMs02650809

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1ccccc1)Nc1nccc(c1)C

InChI:

InChI=1/C13H13N3O/c1-10-7-8-14-12(9-10)16-13(17)15-11-5-3-2-4-6-11/h2-9H,1H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5439 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.77909	SlogP: 3.03402	Reactive groups: 0

Topological Properties
Globularity: 0.0169047	Sterimol/B1: 2.63229	Sterimol/B2: 2.67926	Sterimol/B3: 3.07999
Sterimol/B4: 5.03848	Sterimol/L: 15.6514

Surface and Volume Properties
Accessible surface: 460.681	Positive charged surface: 297.044	Negative charged surface: 163.637	Volume: 226
Hydrophobic surface: 382.768	Hydrophilic surface: 77.913

Pharmacophoric Properties
Hydrogen bond donors: 2	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.