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MMsINC code: MMs02341620

Type: Ionized
Formula: C₉H₁₂N₃O₇-

SMILES:

O1C(CO)C(O)C([O-])C1N1C(=O)N(C)C(=O)NC1=O

InChI:

InChI=1/C9H12N3O7/c1-11-7(16)10-8(17)12(9(11)18)6-5(15)4(14)3(2-13)19-6/h3-6,13-14H,2H2,1H3,(H,10,16,17)/q-1/t3-,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-39.2139 kcal/mol

Physical Properties
Molecular Weight: 274.209 g/mol	logS: 0.1509	SlogP: -1.9394	Reactive groups: 0

Topological Properties
Globularity: 0.100977	Sterimol/B1: 2.73085	Sterimol/B2: 3.48456	Sterimol/B3: 4.22822
Sterimol/B4: 4.82034	Sterimol/L: 12.5938

Surface and Volume Properties
Accessible surface: 428.738	Positive charged surface: 270.22	Negative charged surface: 158.518	Volume: 213.5
Hydrophobic surface: 173.794	Hydrophilic surface: 254.944

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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:

MMs02341619
NCID-ZINC01715855