MMsINC Database Search


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MMsINC code: MMs01907737

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

Oc1ccc(cc1)/C(=N/NC(=O)c1ncccc1)/CC

InChI:

InChI=1/C15H15N3O2/c1-2-13(11-6-8-12(19)9-7-11)17-18-15(20)14-5-3-4-10-16-14/h3-10,19H,2H2,1H3,(H,18,20)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6358 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.57891	SlogP: 2.3313	Reactive groups: 0

Topological Properties
Globularity: 0.0529827	Sterimol/B1: 2.10283	Sterimol/B2: 2.38844	Sterimol/B3: 3.83013
Sterimol/B4: 8.66877	Sterimol/L: 13.7765

Surface and Volume Properties
Accessible surface: 514.599	Positive charged surface: 316.793	Negative charged surface: 197.806	Volume: 261.875
Hydrophobic surface: 375.993	Hydrophilic surface: 138.606

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.