MMsINC Database Search


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MMsINC code: MMs00079161

Type: Neutral
Formula: C₁₃H₉N₃

SMILES:

[nH]1c2c(cccc2)c(C=C(C#N)C#N)c1C

InChI:

InChI=1/C13H9N3/c1-9-12(6-10(7-14)8-15)11-4-2-3-5-13(11)16-9/h2-6,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9041 kcal/mol

Physical Properties
Molecular Weight: 207.236 g/mol	logS: -3.23188	SlogP: 2.90689	Reactive groups: 0

Topological Properties
Globularity: 0.0623604	Sterimol/B1: 2.265	Sterimol/B2: 2.45743	Sterimol/B3: 4.42678
Sterimol/B4: 6.72932	Sterimol/L: 12.669

Surface and Volume Properties
Accessible surface: 415.393	Positive charged surface: 204.582	Negative charged surface: 205.276	Volume: 207.75
Hydrophobic surface: 255.408	Hydrophilic surface: 159.985

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.