MMsINC Database Search


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MMsINC code: MMs02374991

Type: Neutral
Formula: C₁₃H₁₆N₄O

SMILES:

O=C(N)c1ccc(N=NN(CC=C)CC=C)cc1

InChI:

InChI=1/C13H16N4O/c1-3-9-17(10-4-2)16-15-12-7-5-11(6-8-12)13(14)18/h3-8H,1-2,9-10H2,(H2,14,18)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7889 kcal/mol

Physical Properties
Molecular Weight: 244.298 g/mol	logS: -2.47127	SlogP: 2.4582	Reactive groups: 0

Topological Properties
Globularity: 0.0477074	Sterimol/B1: 2.097	Sterimol/B2: 2.45202	Sterimol/B3: 3.86311
Sterimol/B4: 6.63392	Sterimol/L: 15.3453

Surface and Volume Properties
Accessible surface: 506.136	Positive charged surface: 304.948	Negative charged surface: 201.189	Volume: 249.25
Hydrophobic surface: 298.197	Hydrophilic surface: 207.939

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.