MMsINC Database Search


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MMsINC code: MMs03328134

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C1N=C(NC(=C1)C)Nc1ccccc1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2113 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -3.31353	SlogP: 2.05047	Reactive groups: 0

Topological Properties
Globularity: 0.0438709	Sterimol/B1: 2.27144	Sterimol/B2: 2.51754	Sterimol/B3: 3.39486
Sterimol/B4: 7.47745	Sterimol/L: 13.0068

Surface and Volume Properties
Accessible surface: 456.518	Positive charged surface: 269.996	Negative charged surface: 186.522	Volume: 228.5
Hydrophobic surface: 346.605	Hydrophilic surface: 109.913

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