MMsINC Database Search


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MMsINC code: MMs03317620

Type: Neutral
Formula: C₁₄H₉N₃

SMILES:

n1c2c(cccc2)c(NC#N)c2c1cccc2

InChI:

InChI=1/C14H9N3/c15-9-16-14-10-5-1-3-7-12(10)17-13-8-4-2-6-11(13)14/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4472 kcal/mol

Physical Properties
Molecular Weight: 219.247 g/mol	logS: -4.04989	SlogP: 3.28098	Reactive groups: 0

Topological Properties
Globularity: 0.0298859	Sterimol/B1: 2.42955	Sterimol/B2: 3.72137	Sterimol/B3: 4.61884
Sterimol/B4: 5.59277	Sterimol/L: 12.0673

Surface and Volume Properties
Accessible surface: 418.298	Positive charged surface: 213.001	Negative charged surface: 195.811	Volume: 213.625
Hydrophobic surface: 299.301	Hydrophilic surface: 118.997

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.