MMsINC Database Search


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MMsINC code: MMs01900402

Type: Ionized
Formula: C₉H₇N₆O₃-

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1-c1nnn[n-]1)C

InChI:

InChI=1/C9H8N6O3/c1-5(16)10-8-3-2-6(15(17)18)4-7(8)9-11-13-14-12-9/h2-4H,1H3,(H2,10,11,12,13,14,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6473 kcal/mol

Physical Properties
Molecular Weight: 247.194 g/mol	logS: -3.04519	SlogP: 0.3624	Reactive groups: 0

Topological Properties
Globularity: 0.00881014	Sterimol/B1: 2.37616	Sterimol/B2: 2.38011	Sterimol/B3: 3.46979
Sterimol/B4: 7.12798	Sterimol/L: 12.645

Surface and Volume Properties
Accessible surface: 413.864	Positive charged surface: 145.921	Negative charged surface: 267.943	Volume: 198.75
Hydrophobic surface: 181.679	Hydrophilic surface: 232.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 0

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:

MMs01900401
IBS-ZINC04837360