MMsINC Database Search


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MMsINC code: MMs02265927

Type: Neutral
Formula: C₁₀H₁₂N₅O₃+

SMILES:

O1C2C[n+]3c4n(C1C(O)C2O)cnc4c(nc3)N

InChI:

InChI=1/C10H11N5O3/c11-8-5-9-14(2-13-8)1-4-6(16)7(17)10(18-4)15(9)3-12-5/h2-4,6-7,10-11,16-17H,1H2/p+1/t4-,6-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5149 kcal/mol

Physical Properties
Molecular Weight: 250.238 g/mol	logS: -1.18368	SlogP: -1.7043	Reactive groups: 0

Topological Properties
Globularity: 0.120048	Sterimol/B1: 2.45221	Sterimol/B2: 3.15058	Sterimol/B3: 3.77652
Sterimol/B4: 6.72847	Sterimol/L: 12.1223

Surface and Volume Properties
Accessible surface: 399.508	Positive charged surface: 311.493	Negative charged surface: 88.0158	Volume: 208.5
Hydrophobic surface: 153.996	Hydrophilic surface: 245.512

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 3
Chiral centers: 4

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

MMs02265928
NCID-ZINC01616461