MMsINC Database Search


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MMsINC code: MMs02920817

Type: Neutral
Formula: C₉H₇N₃O₃

SMILES:

O=C1N(NC(=O)N)C(=O)c2c1cccc2

InChI:

InChI=1/C9H7N3O3/c10-9(15)11-12-7(13)5-3-1-2-4-6(5)8(12)14/h1-4H,(H3,10,11,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1833 kcal/mol

Physical Properties
Molecular Weight: 205.173 g/mol	logS: -2.16643	SlogP: -0.1341	Reactive groups: 0

Topological Properties
Globularity: 0.0865603	Sterimol/B1: 2.88695	Sterimol/B2: 3.30517	Sterimol/B3: 3.68103
Sterimol/B4: 4.4819	Sterimol/L: 12.1742

Surface and Volume Properties
Accessible surface: 376.31	Positive charged surface: 192.986	Negative charged surface: 183.324	Volume: 172.625
Hydrophobic surface: 168.479	Hydrophilic surface: 207.831

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.