MMsINC Database Search


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MMsINC code: MMs01883422

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

[nH]1c2c(ncnc2NCC=C)c2cc(ccc12)C

InChI:

InChI=1/C14H14N4/c1-3-6-15-14-13-12(16-8-17-14)10-7-9(2)4-5-11(10)18-13/h3-5,7-8,18H,1,6H2,2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0349 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -3.47099	SlogP: 3.01742	Reactive groups: 0

Topological Properties
Globularity: 0.0151855	Sterimol/B1: 2.72378	Sterimol/B2: 2.73661	Sterimol/B3: 4.64422
Sterimol/B4: 5.2149	Sterimol/L: 15.9627

Surface and Volume Properties
Accessible surface: 487.94	Positive charged surface: 311.065	Negative charged surface: 171.246	Volume: 239.5
Hydrophobic surface: 327.745	Hydrophilic surface: 160.195

Pharmacophoric Properties
Hydrogen bond donors: 2	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.