MMsINC Database Search


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MMsINC code: MMs02411100

Type: Ionized
Formula: C₅H₅N₄O₃-

SMILES:

O=C1NC(=NC(C(=O)[O-])=C1N)N

InChI:

InChI=1/C5H6N4O3/c6-1-2(4(11)12)8-5(7)9-3(1)10/h6H2,(H,11,12)(H3,7,8,9,10)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.70371 kcal/mol

Physical Properties
Molecular Weight: 169.12 g/mol	logS: -0.92581	SlogP: -3.6489	Reactive groups: 0

Topological Properties
Globularity: 1.72695e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09733	Sterimol/B3: 3.96498
Sterimol/B4: 5.39916	Sterimol/L: 9.80675

Surface and Volume Properties
Accessible surface: 312.925	Positive charged surface: 177.898	Negative charged surface: 135.027	Volume: 129.75
Hydrophobic surface: 18.13	Hydrophilic surface: 294.795

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02411099
NCID-ZINC04876898