MMsINC Database Search


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MMsINC code: MMs01806267

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

o1cccc1-c1c(-c2ccccc2)c(nc(N)c1C#N)C

InChI:

InChI=1/C17H13N3O/c1-11-15(12-6-3-2-4-7-12)16(14-8-5-9-21-14)13(10-18)17(19)20-11/h2-9H,1H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6862 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -5.24341	SlogP: 3.7709	Reactive groups: 0

Topological Properties
Globularity: 0.134646	Sterimol/B1: 2.28253	Sterimol/B2: 3.29898	Sterimol/B3: 3.5568
Sterimol/B4: 9.39939	Sterimol/L: 12.8699

Surface and Volume Properties
Accessible surface: 495.013	Positive charged surface: 289.088	Negative charged surface: 204.239	Volume: 267.875
Hydrophobic surface: 352.077	Hydrophilic surface: 142.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.