MMsINC Database Search


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MMsINC code: MMs00291038

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O(CC)c1ccc(N=Nc2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C16H16N4O/c1-3-21-13-10-8-12(9-11-13)18-19-16-17-14-6-4-5-7-15(14)20(16)2/h4-11H,3H2,1-2H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9821 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -4.57072	SlogP: 4.7466	Reactive groups: 0

Topological Properties
Globularity: 0.00553804	Sterimol/B1: 2.37581	Sterimol/B2: 2.50178	Sterimol/B3: 3.93161
Sterimol/B4: 5.11324	Sterimol/L: 18.608

Surface and Volume Properties
Accessible surface: 556.561	Positive charged surface: 354.53	Negative charged surface: 202.031	Volume: 277.625
Hydrophobic surface: 487.772	Hydrophilic surface: 68.789

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.