MMsINC Database Search


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MMsINC code: MMs03809527

Type: Neutral
Formula: C₉H₁₂N₆O₃

SMILES:

O1CC(N=[N+]=[N-])(CC1N1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C9H12N6O3/c10-6-1-2-15(8(17)12-6)7-3-9(4-16,5-18-7)13-14-11/h1-2,7,16H,3-5H2,(H2,10,12,17)/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2376 kcal/mol

Physical Properties
Molecular Weight: 252.234 g/mol	logS: -0.84538	SlogP: 0.0807	Reactive groups: 1

Topological Properties
Globularity: 0.175016	Sterimol/B1: 2.60215	Sterimol/B2: 3.83123	Sterimol/B3: 4.28787
Sterimol/B4: 4.89586	Sterimol/L: 13.0621

Surface and Volume Properties
Accessible surface: 428.511	Positive charged surface: 258.683	Negative charged surface: 169.829	Volume: 209.5
Hydrophobic surface: 164.898	Hydrophilic surface: 263.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.