MMsINC Database Search


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MMsINC code: MMs00287607

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

o1c2c(ncnc2NCCOC)c2c1cccc2

InChI:

InChI=1/C13H13N3O2/c1-17-7-6-14-13-12-11(15-8-16-13)9-4-2-3-5-10(9)18-12/h2-5,8H,6-7H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4577 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -3.79891	SlogP: 2.4343	Reactive groups: 0

Topological Properties
Globularity: 0.019406	Sterimol/B1: 2.37567	Sterimol/B2: 2.74406	Sterimol/B3: 3.42684
Sterimol/B4: 7.48612	Sterimol/L: 15.3869

Surface and Volume Properties
Accessible surface: 481.66	Positive charged surface: 365.321	Negative charged surface: 110.512	Volume: 230.375
Hydrophobic surface: 373.696	Hydrophilic surface: 107.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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.