MMsINC Database Search


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MMsINC code: MMs01741055

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

n1c(cc(nc1Cc1ccccc1)NN)C

InChI:

InChI=1/C12H14N4/c1-9-7-12(16-13)15-11(14-9)8-10-5-3-2-4-6-10/h2-7H,8,13H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6801 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -2.24795	SlogP: 1.66139	Reactive groups: 0

Topological Properties
Globularity: 0.125364	Sterimol/B1: 2.16003	Sterimol/B2: 2.86883	Sterimol/B3: 4.18675
Sterimol/B4: 8.17501	Sterimol/L: 11.5743

Surface and Volume Properties
Accessible surface: 454.871	Positive charged surface: 304.135	Negative charged surface: 150.736	Volume: 216.375
Hydrophobic surface: 337.245	Hydrophilic surface: 117.626

Pharmacophoric Properties
Hydrogen bond donors: 2	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.