MMsINC Database Search


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MMsINC code: MMs00364500

Type: Ionized
Formula: C₆H₅N₂O₃-

SMILES:

O=C1NC(=NC(=C1)C(=O)[O-])C

InChI:

InChI=1/C6H6N2O3/c1-3-7-4(6(10)11)2-5(9)8-3/h2H,1H3,(H,10,11)(H,7,8,9)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2537 kcal/mol

Physical Properties
Molecular Weight: 153.117 g/mol	logS: -1.22905	SlogP: -1.8316	Reactive groups: 0

Topological Properties
Globularity: 0.0228021	Sterimol/B1: 2.3727	Sterimol/B2: 2.37359	Sterimol/B3: 3.4581
Sterimol/B4: 5.61824	Sterimol/L: 10.1443

Surface and Volume Properties
Accessible surface: 315.896	Positive charged surface: 147.571	Negative charged surface: 168.325	Volume: 129.75
Hydrophobic surface: 124.549	Hydrophilic surface: 191.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00364499
ASINEX-ZINC04715097