MMsINC Database Search


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MMsINC code: MMs00611584

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

Oc1ccccc1C(=O)Nc1nc(nc(c1)C)C

InChI:

InChI=1/C13H13N3O2/c1-8-7-12(15-9(2)14-8)16-13(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)=49.1021 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.51272	SlogP: 2.05134	Reactive groups: 0

Topological Properties
Globularity: 0.00992451	Sterimol/B1: 2.38447	Sterimol/B2: 2.50632	Sterimol/B3: 2.5479
Sterimol/B4: 6.79721	Sterimol/L: 14.66

Surface and Volume Properties
Accessible surface: 479.121	Positive charged surface: 298.604	Negative charged surface: 180.517	Volume: 231.75
Hydrophobic surface: 369.627	Hydrophilic surface: 109.494

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.