MMsINC Database Search


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MMsINC code: MMs02252969

Type: Ionized
Formula: C₇H₇N₂O₃-

SMILES:

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

InChI:

InChI=1/C7H8N2O3/c1-3-2-4(10)9-6(5(3)8)7(11)12/h2H,8H2,1H3,(H,9,10)(H,11,12)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9368 kcal/mol

Physical Properties
Molecular Weight: 167.144 g/mol	logS: -1.01929	SlogP: -2.0173	Reactive groups: 0

Topological Properties
Globularity: 0.021546	Sterimol/B1: 2.3752	Sterimol/B2: 2.37692	Sterimol/B3: 3.46501
Sterimol/B4: 5.65335	Sterimol/L: 10.2532

Surface and Volume Properties
Accessible surface: 318.477	Positive charged surface: 161.946	Negative charged surface: 156.531	Volume: 144.5
Hydrophobic surface: 125.469	Hydrophilic surface: 193.008

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02252968
NCID-ZINC01599705