MMsINC Database Search


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MMsINC code: MMs02679467

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

o1c(ccc1C)-c1ccc(NC(=O)c2nccnc2)cc1

InChI:

InChI=1/C16H13N3O2/c1-11-2-7-15(21-11)12-3-5-13(6-4-12)19-16(20)14-10-17-8-9-18-14/h2-10H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0009 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.29873	SlogP: 3.29732	Reactive groups: 0

Topological Properties
Globularity: 0.00987219	Sterimol/B1: 2.35644	Sterimol/B2: 2.40899	Sterimol/B3: 2.9038
Sterimol/B4: 5.57371	Sterimol/L: 18.6217

Surface and Volume Properties
Accessible surface: 529.104	Positive charged surface: 344.177	Negative charged surface: 184.927	Volume: 265.375
Hydrophobic surface: 448.896	Hydrophilic surface: 80.208

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.