MMsINC Database Search


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MMsINC code: MMs02143932

Type: Neutral
Formula: C₁₃H₁₃N₅O₂

SMILES:

O(C)c1cc(OC)ccc1Nc1nc(N)c(cn1)C#N

InChI:

InChI=1/C13H13N5O2/c1-19-9-3-4-10(11(5-9)20-2)17-13-16-7-8(6-14)12(15)18-13/h3-5,7H,1-2H3,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.712 kcal/mol

Physical Properties
Molecular Weight: 271.28 g/mol	logS: -2.99363	SlogP: 1.69128	Reactive groups: 0

Topological Properties
Globularity: 0.0224238	Sterimol/B1: 1.969	Sterimol/B2: 2.47929	Sterimol/B3: 2.91165
Sterimol/B4: 8.64664	Sterimol/L: 14.9479

Surface and Volume Properties
Accessible surface: 507.493	Positive charged surface: 379.537	Negative charged surface: 127.956	Volume: 249.875
Hydrophobic surface: 300.717	Hydrophilic surface: 206.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.