MMsINC Database Search


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MMsINC code: MMs02758975

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

Oc1cc(ccc1\C=N\NC(=O)c1ccc(nc1)C)C

InChI:

InChI=1/C15H15N3O2/c1-10-3-5-12(14(19)7-10)9-17-18-15(20)13-6-4-11(2)16-8-13/h3-9,19H,1-2H3,(H,18,20)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3466 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.70537	SlogP: 2.16794	Reactive groups: 0

Topological Properties
Globularity: 0.00462361	Sterimol/B1: 2.16758	Sterimol/B2: 2.51481	Sterimol/B3: 3.59502
Sterimol/B4: 4.47538	Sterimol/L: 18.4116

Surface and Volume Properties
Accessible surface: 529.819	Positive charged surface: 339.544	Negative charged surface: 190.275	Volume: 262.125
Hydrophobic surface: 411.598	Hydrophilic surface: 118.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.