MMsINC Database Search


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MMsINC code: MMs02604566

Type: Neutral
Formula: C₁₄H₉N₃O₂

SMILES:

O1c2c(ccc(c2)C)C(=O)c2cc(C#N)c(nc12)N

InChI:

InChI=1/C14H9N3O2/c1-7-2-3-9-11(4-7)19-14-10(12(9)18)5-8(6-15)13(16)17-14/h2-5H,1H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9671 kcal/mol

Physical Properties
Molecular Weight: 251.245 g/mol	logS: -3.91675	SlogP: 2.1806	Reactive groups: 0

Topological Properties
Globularity: 0.00834801	Sterimol/B1: 2.53209	Sterimol/B2: 2.5563	Sterimol/B3: 3.10046
Sterimol/B4: 5.63483	Sterimol/L: 15.2097

Surface and Volume Properties
Accessible surface: 452.096	Positive charged surface: 252.961	Negative charged surface: 199.135	Volume: 225.875
Hydrophobic surface: 245.513	Hydrophilic surface: 206.583

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.