MMsINC Database Search


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MMsINC code: MMs03110127

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O(C)c1ccccc1-c1nc(NC)c2c(n1)cccc2

InChI:

InChI=1/C16H15N3O/c1-17-15-11-7-3-5-9-13(11)18-16(19-15)12-8-4-6-10-14(12)20-2/h3-10H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8531 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.97818	SlogP: 3.3471	Reactive groups: 0

Topological Properties
Globularity: 0.00919196	Sterimol/B1: 2.15679	Sterimol/B2: 2.37573	Sterimol/B3: 2.37886
Sterimol/B4: 8.9574	Sterimol/L: 13.5449

Surface and Volume Properties
Accessible surface: 498.801	Positive charged surface: 339.482	Negative charged surface: 147.379	Volume: 262.5
Hydrophobic surface: 448.539	Hydrophilic surface: 50.262

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.