MMsINC Database Search


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MMsINC code: MMs02826904

Type: Neutral
Formula: C₁₄H₁₁N₃

SMILES:

[nH]1cc(c2c1cccc2)CCC=C(C#N)C#N

InChI:

InChI=1/C14H11N3/c15-8-11(9-16)4-3-5-12-10-17-14-7-2-1-6-13(12)14/h1-2,4,6-7,10,17H,3,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3272 kcal/mol

Physical Properties
Molecular Weight: 221.263 g/mol	logS: -3.17533	SlogP: 3.07404	Reactive groups: 0

Topological Properties
Globularity: 0.0501768	Sterimol/B1: 2.54272	Sterimol/B2: 2.61667	Sterimol/B3: 3.7354
Sterimol/B4: 6.81847	Sterimol/L: 14.5506

Surface and Volume Properties
Accessible surface: 459.959	Positive charged surface: 243.854	Negative charged surface: 211.386	Volume: 225.75
Hydrophobic surface: 256.63	Hydrophilic surface: 203.329

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.