MMsINC Database Search


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MMsINC code: MMs02290712

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O1c2c(-c3nc(ncc3C1OCC)N)cccc2

InChI:

InChI=1/C13H13N3O2/c1-2-17-12-9-7-15-13(14)16-11(9)8-5-3-4-6-10(8)18-12/h3-7,12H,2H2,1H3,(H2,14,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8095 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -3.5289	SlogP: 2.2488	Reactive groups: 0

Topological Properties
Globularity: 0.113363	Sterimol/B1: 2.18193	Sterimol/B2: 3.04021	Sterimol/B3: 4.51818
Sterimol/B4: 7.66893	Sterimol/L: 12.8151

Surface and Volume Properties
Accessible surface: 459.076	Positive charged surface: 317.962	Negative charged surface: 136.901	Volume: 226.625
Hydrophobic surface: 310.209	Hydrophilic surface: 148.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.