MMsINC Database Search


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MMsINC code: MMs02346095

Type: Ionized
Formula: C₈H₁₀N₃O₃-

SMILES:

O=C1N(CCC(=O)[O-])C(=NC(=C1)C)N

InChI:

InChI=1/C8H11N3O3/c1-5-4-6(12)11(8(9)10-5)3-2-7(13)14/h4H,2-3H2,1H3,(H2,9,10)(H,13,14)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-40.6258 kcal/mol

Physical Properties
Molecular Weight: 196.186 g/mol	logS: -0.95219	SlogP: -1.8129	Reactive groups: 0

Topological Properties
Globularity: 0.0740331	Sterimol/B1: 2.97745	Sterimol/B2: 3.32802	Sterimol/B3: 3.74724
Sterimol/B4: 4.86946	Sterimol/L: 12.0625

Surface and Volume Properties
Accessible surface: 377.809	Positive charged surface: 229.227	Negative charged surface: 148.582	Volume: 171.875
Hydrophobic surface: 194.211	Hydrophilic surface: 183.598

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

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Parent related molecule:

MMs02346094
NCID-ZINC01721250