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MMsINC code: MMs02434458

Type: Ionized
Formula: C₉H₁₁N₆O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1ncc2c1nnnc2N

InChI:

InChI=1/C9H11N6O4/c10-7-3-1-11-15(8(3)13-14-12-7)9-6(18)5(17)4(2-16)19-9/h1,4-6,9,16-17H,2H2,(H2,10,12,13)/q-1/t4-,5+,6-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2926 kcal/mol

Physical Properties
Molecular Weight: 267.225 g/mol	logS: -0.2493	SlogP: -2.0513	Reactive groups: 0

Topological Properties
Globularity: 0.121727	Sterimol/B1: 2.42228	Sterimol/B2: 3.35686	Sterimol/B3: 4.14932
Sterimol/B4: 5.40339	Sterimol/L: 13.5952

Surface and Volume Properties
Accessible surface: 434.442	Positive charged surface: 265.001	Negative charged surface: 133.428	Volume: 213.5
Hydrophobic surface: 192.981	Hydrophilic surface: 241.461

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 1	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs02434457
NCID-ZINC05053162