MMsINC Database Search


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MMsINC code: MMs00836856

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

Oc1ccccc1C(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C13H13N3O2/c1-8-7-9(2)15-13(14-8)16-12(18)10-5-3-4-6-11(10)17/h3-7,17H,1-2H3,(H,14,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2013 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -3.1243	SlogP: 2.05134	Reactive groups: 0

Topological Properties
Globularity: 0.00939249	Sterimol/B1: 2.07445	Sterimol/B2: 2.38398	Sterimol/B3: 2.50429
Sterimol/B4: 7.23812	Sterimol/L: 14.514

Surface and Volume Properties
Accessible surface: 475.858	Positive charged surface: 297.419	Negative charged surface: 178.44	Volume: 231.625
Hydrophobic surface: 369.684	Hydrophilic surface: 106.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.