MMsINC Database Search


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MMsINC code: MMs03577124

Type: Neutral
Formula: C₁₄H₁₈N₄O₃

SMILES:

Oc1ccccc1-c1c(nc(nc1CC)NN(O)O)CC

InChI:

InChI=1/C14H18N4O3/c1-3-10-13(9-7-5-6-8-12(9)19)11(4-2)16-14(15-10)17-18(20)21/h5-8,19-21H,3-4H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3085 kcal/mol

Physical Properties
Molecular Weight: 290.323 g/mol	logS: -3.29182	SlogP: 2.38124	Reactive groups: 0

Topological Properties
Globularity: 0.141949	Sterimol/B1: 2.47468	Sterimol/B2: 3.74392	Sterimol/B3: 4.02197
Sterimol/B4: 8.74442	Sterimol/L: 14.4127

Surface and Volume Properties
Accessible surface: 525.543	Positive charged surface: 334.324	Negative charged surface: 190.944	Volume: 273.125
Hydrophobic surface: 294.464	Hydrophilic surface: 231.079

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.