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MMsINC code: MMs02439423

Type: Ionized
Formula: C₁₂H₁₄N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2)C(NO)=N

InChI:

InChI=1/C12H14N5O5/c13-10(16-21)6-2-17(11-5(6)1-14-4-15-11)12-9(20)8(19)7(3-18)22-12/h1-2,4,7-9,12,18-19,21H,3H2,(H2,13,16)/q-1/t7-,8+,9+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.763 kcal/mol

Physical Properties
Molecular Weight: 308.274 g/mol	logS: -1.60109	SlogP: -1.11933	Reactive groups: 0

Topological Properties
Globularity: 0.122148	Sterimol/B1: 3.95036	Sterimol/B2: 4.10149	Sterimol/B3: 4.92587
Sterimol/B4: 7.42184	Sterimol/L: 13.2635

Surface and Volume Properties
Accessible surface: 496.452	Positive charged surface: 320.632	Negative charged surface: 170.954	Volume: 256.375
Hydrophobic surface: 186.354	Hydrophilic surface: 310.098

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

MMs02439422
NCID-ZINC05086436