MMsINC Database Search


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MMsINC code: MMs02285958

Type: Neutral
Formula: C₄H₅N₃O₃

SMILES:

O=C/1NC(=O)N\C\1=C(\O)/N

InChI:

InChI=1/C4H5N3O3/c5-2(8)1-3(9)7-4(10)6-1/h8H,5H2,(H2,6,7,9,10)/b2-1-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.07237 kcal/mol

Physical Properties
Molecular Weight: 143.102 g/mol	logS: -0.13325	SlogP: -1.4884	Reactive groups: 0

Topological Properties
Globularity: 1.50536e-06	Sterimol/B1: 2.097	Sterimol/B2: 2.09955	Sterimol/B3: 3.27879
Sterimol/B4: 4.08169	Sterimol/L: 9.46421

Surface and Volume Properties
Accessible surface: 284.212	Positive charged surface: 181.694	Negative charged surface: 102.518	Volume: 108.375
Hydrophobic surface: 25.818	Hydrophilic surface: 258.394

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02285960
NCID-ZINC01644968