MMsINC Database Search


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MMsINC code: MMs00523347

Type: Neutral
Formula: C₈H₁₀N₆O₃

SMILES:

o1[n+]([O-])c(C(=O)NCCc2nc[nH]c2)c(n1)N

InChI:

InChI=1/C8H10N6O3/c9-7-6(14(16)17-13-7)8(15)11-2-1-5-3-10-4-12-5/h3-4H,1-2H2,(H2,9,13)(H,10,12)(H,11,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.949 kcal/mol

Physical Properties
Molecular Weight: 238.207 g/mol	logS: -1.27504	SlogP: -1.41423	Reactive groups: 0

Topological Properties
Globularity: 0.0273005	Sterimol/B1: 2.22657	Sterimol/B2: 3.39932	Sterimol/B3: 3.86034
Sterimol/B4: 4.20378	Sterimol/L: 14.523

Surface and Volume Properties
Accessible surface: 439.354	Positive charged surface: 270.982	Negative charged surface: 168.372	Volume: 196.875
Hydrophobic surface: 187.492	Hydrophilic surface: 251.862

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00523348
CHEMBLOCK-ZINC01430232