MMsINC Database Search


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MMsINC code: MMs02929409

Type: Neutral
Formula: C₁₁H₉N₅O₂

SMILES:

O=[N+]([O-])c1cn(nc1-c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C11H9N5O2/c1-15-6-9(16(17)18)10(14-15)11-12-7-4-2-3-5-8(7)13-11/h2-6H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5268 kcal/mol

Physical Properties
Molecular Weight: 243.226 g/mol	logS: -3.57932	SlogP: 2.2308	Reactive groups: 0

Topological Properties
Globularity: 0.00492617	Sterimol/B1: 2.09816	Sterimol/B2: 2.5131	Sterimol/B3: 2.77606
Sterimol/B4: 6.66026	Sterimol/L: 14.0251

Surface and Volume Properties
Accessible surface: 440.869	Positive charged surface: 257.902	Negative charged surface: 182.967	Volume: 209.375
Hydrophobic surface: 296.283	Hydrophilic surface: 144.586

Pharmacophoric Properties
Hydrogen bond donors: 2	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.