MMsINC Database Search


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MMsINC code: MMs03645489

Type: Neutral
Formula: C₁₇H₁₄N₄

SMILES:

N#CC1(C#N)C(C1(C#N)C#N)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H14N4/c1-15(2,3)13-6-4-12(5-7-13)14-16(8-18,9-19)17(14,10-20)11-21/h4-7,14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7116 kcal/mol

Physical Properties
Molecular Weight: 274.327 g/mol	logS: -4.23445	SlogP: 3.14844	Reactive groups: 0

Topological Properties
Globularity: 0.110993	Sterimol/B1: 2.43991	Sterimol/B2: 3.53297	Sterimol/B3: 4.83805
Sterimol/B4: 5.65754	Sterimol/L: 13.8671

Surface and Volume Properties
Accessible surface: 510.389	Positive charged surface: 246.061	Negative charged surface: 264.328	Volume: 279.125
Hydrophobic surface: 223.563	Hydrophilic surface: 286.826

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.