MMsINC Database Search


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MMsINC code: MMs02420675

Type: Ionized
Formula: C₇H₉N₄O₆-

SMILES:

O1C(CO)C(O)C([O-])C1n1nc([N+](=O)[O-])nc1

InChI:

InChI=1/C7H9N4O6/c12-1-3-4(13)5(14)6(17-3)10-2-8-7(9-10)11(15)16/h2-6,12-13H,1H2/q-1/t3-,4+,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.09 kcal/mol

Physical Properties
Molecular Weight: 245.171 g/mol	logS: -0.90547	SlogP: -1.6685	Reactive groups: 0

Topological Properties
Globularity: 0.180636	Sterimol/B1: 2.51955	Sterimol/B2: 3.30409	Sterimol/B3: 4.54955
Sterimol/B4: 5.56174	Sterimol/L: 12.1547

Surface and Volume Properties
Accessible surface: 404.098	Positive charged surface: 214.779	Negative charged surface: 189.319	Volume: 185.125
Hydrophobic surface: 147.869	Hydrophilic surface: 256.229

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs02420674
NCID-ZINC04964012