MMsINC Database Search


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MMsINC code: MMs01941571

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

o1c2ncnc(Nc3cc(OC)ccc3)c2c(C)c1C

InChI:

InChI=1/C15H15N3O2/c1-9-10(2)20-15-13(9)14(16-8-17-15)18-11-5-4-6-12(7-11)19-3/h4-8H,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7021 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -4.95339	SlogP: 3.59184	Reactive groups: 0

Topological Properties
Globularity: 0.0308399	Sterimol/B1: 2.55657	Sterimol/B2: 2.70335	Sterimol/B3: 3.29716
Sterimol/B4: 6.83024	Sterimol/L: 15.4112

Surface and Volume Properties
Accessible surface: 499.785	Positive charged surface: 337.794	Negative charged surface: 156.689	Volume: 258.5
Hydrophobic surface: 397.745	Hydrophilic surface: 102.04

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.