MMsINC Database Search


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MMsINC code: MMs00279714

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

o1cccc1CNC(=O)Cn1c2cc(ccc2cc1)C#N

InChI:

InChI=1/C16H13N3O2/c17-9-12-3-4-13-5-6-19(15(13)8-12)11-16(20)18-10-14-2-1-7-21-14/h1-8H,10-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5975 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.61176	SlogP: 2.95518	Reactive groups: 0

Topological Properties
Globularity: 0.038598	Sterimol/B1: 2.98369	Sterimol/B2: 3.46231	Sterimol/B3: 5.42379
Sterimol/B4: 5.85825	Sterimol/L: 15.9518

Surface and Volume Properties
Accessible surface: 539.097	Positive charged surface: 285.14	Negative charged surface: 248.838	Volume: 268.5
Hydrophobic surface: 381.407	Hydrophilic surface: 157.69

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.