MMsINC Database Search


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MMsINC code: MMs02007038

Type: Neutral
Formula: C₁₃H₁₅N₅O₅

SMILES:

O(C)c1c(OC)cc(Nc2ncnc(N)c2[N+](=O)[O-])cc1OC

InChI:

InChI=1/C13H15N5O5/c1-21-8-4-7(5-9(22-2)11(8)23-3)17-13-10(18(19)20)12(14)15-6-16-13/h4-6H,1-3H3,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.1 kcal/mol

Physical Properties
Molecular Weight: 321.293 g/mol	logS: -3.19283	SlogP: 1.7364	Reactive groups: 0

Topological Properties
Globularity: 0.0559157	Sterimol/B1: 2.09086	Sterimol/B2: 2.73986	Sterimol/B3: 4.71853
Sterimol/B4: 9.28198	Sterimol/L: 15.2591

Surface and Volume Properties
Accessible surface: 541.179	Positive charged surface: 399.2	Negative charged surface: 141.979	Volume: 276.625
Hydrophobic surface: 312.117	Hydrophilic surface: 229.062

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.