MMsINC Database Search


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MMsINC code: MMs02244309

Type: Neutral
Formula: C₁₃H₁₅N₅O₃

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])-c1c(nc(nc1N)N)CC

InChI:

InChI=1/C13H15N5O3/c1-3-8-11(12(14)17-13(15)16-8)7-4-5-10(21-2)9(6-7)18(19)20/h4-6H,3H2,1-2H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5091 kcal/mol

Physical Properties
Molecular Weight: 289.295 g/mol	logS: -4.42465	SlogP: 1.78717	Reactive groups: 0

Topological Properties
Globularity: 0.156953	Sterimol/B1: 2.44852	Sterimol/B2: 3.21055	Sterimol/B3: 5.01128
Sterimol/B4: 7.31961	Sterimol/L: 14.8557

Surface and Volume Properties
Accessible surface: 499.416	Positive charged surface: 333.436	Negative charged surface: 165.037	Volume: 256.625
Hydrophobic surface: 233.673	Hydrophilic surface: 265.743

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.