MMsINC Database Search


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MMsINC code: MMs03471065

Type: Neutral
Formula: C₉H₁₁N₅O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)/C(=N/N=C(N)N)/C

InChI:

InChI=1/C9H11N5O2/c1-6(12-13-9(10)11)7-3-2-4-8(5-7)14(15)16/h2-5H,1H3,(H4,10,11,13)/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0591 kcal/mol

Physical Properties
Molecular Weight: 221.22 g/mol	logS: -3.01461	SlogP: 0.5922	Reactive groups: 0

Topological Properties
Globularity: 0.0658712	Sterimol/B1: 2.0297	Sterimol/B2: 2.56658	Sterimol/B3: 3.72213
Sterimol/B4: 7.0974	Sterimol/L: 13.3768

Surface and Volume Properties
Accessible surface: 430.069	Positive charged surface: 243.015	Negative charged surface: 187.054	Volume: 199
Hydrophobic surface: 193.405	Hydrophilic surface: 236.664

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.