MMsINC Database Search


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MMsINC code: MMs00064604

Type: Neutral
Formula: C₁₃H₉N₃

SMILES:

n1(cc(c2c1cccc2)C=C(C#N)C#N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5847 kcal/mol

Physical Properties
Molecular Weight: 207.236 g/mol	logS: -2.8125	SlogP: 2.96807	Reactive groups: 0

Topological Properties
Globularity: 0.0200662	Sterimol/B1: 2.1482	Sterimol/B2: 2.51622	Sterimol/B3: 3.01439
Sterimol/B4: 7.54293	Sterimol/L: 13.217

Surface and Volume Properties
Accessible surface: 420.128	Positive charged surface: 221.321	Negative charged surface: 193.978	Volume: 209.25
Hydrophobic surface: 268.735	Hydrophilic surface: 151.393

Pharmacophoric Properties
Hydrogen bond donors: 0	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.