MMsINC Database Search


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MMsINC code: MMs00789655

Type: Neutral
Formula: C₁₄H₉N₃

SMILES:

[nH]1cccc1\C=C(/C#N)\c1cc(ccc1)C#N

InChI:

InChI=1/C14H9N3/c15-9-11-3-1-4-12(7-11)13(10-16)8-14-5-2-6-17-14/h1-8,17H/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8165 kcal/mol

Physical Properties
Molecular Weight: 219.247 g/mol	logS: -2.96619	SlogP: 2.95057	Reactive groups: 0

Topological Properties
Globularity: 0.231129	Sterimol/B1: 2.45435	Sterimol/B2: 3.86674	Sterimol/B3: 6.09959
Sterimol/B4: 6.99753	Sterimol/L: 11.8013

Surface and Volume Properties
Accessible surface: 436.918	Positive charged surface: 214.703	Negative charged surface: 222.215	Volume: 220.125
Hydrophobic surface: 261.574	Hydrophilic surface: 175.344

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.