MMsINC Database Search


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MMsINC code: MMs01004937

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(Nc1ccc(cc1)CC)c1[nH]nc(c1)C

InChI:

InChI=1/C13H15N3O/c1-3-10-4-6-11(7-5-10)14-13(17)12-8-9(2)15-16-12/h4-8H,3H2,1-2H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1972 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -3.24636	SlogP: 2.53279	Reactive groups: 0

Topological Properties
Globularity: 0.026371	Sterimol/B1: 2.31849	Sterimol/B2: 2.49217	Sterimol/B3: 3.77152
Sterimol/B4: 4.83616	Sterimol/L: 16.65

Surface and Volume Properties
Accessible surface: 475.419	Positive charged surface: 289.922	Negative charged surface: 185.497	Volume: 229.375
Hydrophobic surface: 352.267	Hydrophilic surface: 123.152

Pharmacophoric Properties
Hydrogen bond donors: 3	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.