MMsINC Database Search


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MMsINC code: MMs01802446

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

o1nc(nc1CCCC(=O)N)-c1cc(ccc1)C

InChI:

InChI=1/C13H15N3O2/c1-9-4-2-5-10(8-9)13-15-12(18-16-13)7-3-6-11(14)17/h2,4-5,8H,3,6-7H2,1H3,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3507 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -4.05493	SlogP: 1.85299	Reactive groups: 0

Topological Properties
Globularity: 0.0412246	Sterimol/B1: 2.6943	Sterimol/B2: 3.15511	Sterimol/B3: 4.01417
Sterimol/B4: 5.58832	Sterimol/L: 16.8573

Surface and Volume Properties
Accessible surface: 498.741	Positive charged surface: 314.443	Negative charged surface: 184.298	Volume: 237.375
Hydrophobic surface: 342.608	Hydrophilic surface: 156.133

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.