MMsINC Database Search


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MMsINC code: MMs03106813

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

n1c(nccc1NCc1ccccc1)-c1cc(ccc1)C#N

InChI:

InChI=1/C18H14N4/c19-12-15-7-4-8-16(11-15)18-20-10-9-17(22-18)21-13-14-5-2-1-3-6-14/h1-11H,13H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2217 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -5.19995	SlogP: 3.89378	Reactive groups: 0

Topological Properties
Globularity: 0.0381006	Sterimol/B1: 3.55739	Sterimol/B2: 3.61718	Sterimol/B3: 3.61823
Sterimol/B4: 6.74339	Sterimol/L: 18.4751

Surface and Volume Properties
Accessible surface: 556.289	Positive charged surface: 324.118	Negative charged surface: 227.046	Volume: 287.125
Hydrophobic surface: 425.31	Hydrophilic surface: 130.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.