MMsINC Database Search


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MMsINC code: MMs00528512

Type: Neutral
Formula: C₁₄H₈N₄

SMILES:

N#CC1(C#N)C(C)(C1(C#N)C#N)c1ccccc1

InChI:

InChI=1/C14H8N4/c1-12(11-5-3-2-4-6-11)13(7-15,8-16)14(12,9-17)10-18/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4238 kcal/mol

Physical Properties
Molecular Weight: 232.246 g/mol	logS: -2.73009	SlogP: 2.02504	Reactive groups: 0

Topological Properties
Globularity: 0.193998	Sterimol/B1: 2.13312	Sterimol/B2: 3.90883	Sterimol/B3: 3.9266
Sterimol/B4: 6.30707	Sterimol/L: 11.7423

Surface and Volume Properties
Accessible surface: 423.941	Positive charged surface: 168.434	Negative charged surface: 255.507	Volume: 223.75
Hydrophobic surface: 192.271	Hydrophilic surface: 231.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.