MMsINC Database Search


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MMsINC code: MMs00469903

Type: Neutral
Formula: C₁₄H₁₁N₃

SMILES:

N(=C(\Nc1ccccc1)/C#N)/c1ccccc1

InChI:

InChI=1/C14H11N3/c15-11-14(16-12-7-3-1-4-8-12)17-13-9-5-2-6-10-13/h1-10H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7429 kcal/mol

Physical Properties
Molecular Weight: 221.263 g/mol	logS: -3.88297	SlogP: 3.35228	Reactive groups: 0

Topological Properties
Globularity: 0.0926035	Sterimol/B1: 3.03433	Sterimol/B2: 3.20412	Sterimol/B3: 3.29405
Sterimol/B4: 6.31969	Sterimol/L: 13.4344

Surface and Volume Properties
Accessible surface: 443.608	Positive charged surface: 234.253	Negative charged surface: 209.354	Volume: 224.625
Hydrophobic surface: 354.778	Hydrophilic surface: 88.83

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.