MMsINC Database Search


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MMsINC code: MMs03650102

Type: Neutral
Formula: C₉H₇N₃O₂

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(N)cc1

InChI:

InChI=1/C9H7N3O2/c10-7-3-4-8(12(13)14)6-2-1-5-11-9(6)7/h1-5H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6052 kcal/mol

Physical Properties
Molecular Weight: 189.174 g/mol	logS: -2.48453	SlogP: 1.7252	Reactive groups: 0

Topological Properties
Globularity: 0.00937844	Sterimol/B1: 2.39725	Sterimol/B2: 2.49084	Sterimol/B3: 3.44836
Sterimol/B4: 6.99646	Sterimol/L: 9.73409

Surface and Volume Properties
Accessible surface: 351.389	Positive charged surface: 189.585	Negative charged surface: 156.679	Volume: 163
Hydrophobic surface: 202.647	Hydrophilic surface: 148.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.