MMsINC Database Search


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MMsINC code: MMs02403462

Type: Neutral
Formula: C₁₃H₁₄N₄

SMILES:

n1cc(N=Nc2ccc(N(C)C)cc2)ccc1

InChI:

InChI=1/C13H14N4/c1-17(2)13-7-5-11(6-8-13)15-16-12-4-3-9-14-10-12/h3-10H,1-2H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7638 kcal/mol

Physical Properties
Molecular Weight: 226.283 g/mol	logS: -1.94695	SlogP: 3.563	Reactive groups: 0

Topological Properties
Globularity: 0.00604757	Sterimol/B1: 2.51337	Sterimol/B2: 2.51565	Sterimol/B3: 3.08572
Sterimol/B4: 4.65945	Sterimol/L: 16.1711

Surface and Volume Properties
Accessible surface: 470.957	Positive charged surface: 344.681	Negative charged surface: 126.275	Volume: 233.875
Hydrophobic surface: 454.682	Hydrophilic surface: 16.275

Pharmacophoric Properties
Hydrogen bond donors: 0	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.