MMsINC Database Search


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MMsINC code: MMs01754870

Type: Neutral
Formula: C₈H₉N₃O₃

SMILES:

Oc1ccccc1C(=O)NNC(=O)N

InChI:

InChI=1/C8H9N3O3/c9-8(14)11-10-7(13)5-3-1-2-4-6(5)12/h1-4,12H,(H,10,13)(H3,9,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2716 kcal/mol

Physical Properties
Molecular Weight: 195.178 g/mol	logS: -1.40076	SlogP: -0.2947	Reactive groups: 0

Topological Properties
Globularity: 0.00322633	Sterimol/B1: 2.097	Sterimol/B2: 2.22675	Sterimol/B3: 2.56321
Sterimol/B4: 5.90662	Sterimol/L: 12.5198

Surface and Volume Properties
Accessible surface: 376.045	Positive charged surface: 212.025	Negative charged surface: 164.02	Volume: 169.125
Hydrophobic surface: 160.98	Hydrophilic surface: 215.065

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: no related molecules available.