MMsINC Database Search


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MMsINC code: MMs02198526

Type: Neutral
Formula: C₁₄H₉N₃O

SMILES:

O=C(n1cc(c2c1cccc2)C=C(C#N)C#N)C

InChI:

InChI=1/C14H9N3O/c1-10(18)17-9-12(6-11(7-15)8-16)13-4-2-3-5-14(13)17/h2-6,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.928 kcal/mol

Physical Properties
Molecular Weight: 235.246 g/mol	logS: -3.20717	SlogP: 2.73197	Reactive groups: 0

Topological Properties
Globularity: 0.020816	Sterimol/B1: 2.40591	Sterimol/B2: 2.49857	Sterimol/B3: 3.07976
Sterimol/B4: 8.28074	Sterimol/L: 13.0425

Surface and Volume Properties
Accessible surface: 439.397	Positive charged surface: 203.337	Negative charged surface: 230.399	Volume: 225.375
Hydrophobic surface: 258.078	Hydrophilic surface: 181.319

Pharmacophoric Properties
Hydrogen bond donors: 0	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.