MMsINC Database Search


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MMsINC code: MMs00264718

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(CC=C)c1ccccc1\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C16H15N3O2/c1-2-10-21-15-8-4-3-6-13(15)12-18-19-16(20)14-7-5-9-17-11-14/h2-9,11-12H,1,10H2,(H,19,20)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.366 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.82662	SlogP: 2.4103	Reactive groups: 0

Topological Properties
Globularity: 0.00860207	Sterimol/B1: 2.13232	Sterimol/B2: 2.23106	Sterimol/B3: 3.05434
Sterimol/B4: 9.35642	Sterimol/L: 16.4758

Surface and Volume Properties
Accessible surface: 537.707	Positive charged surface: 350.523	Negative charged surface: 187.184	Volume: 276.5
Hydrophobic surface: 405.441	Hydrophilic surface: 132.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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.