MMsINC Database Search


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MMsINC code: MMs00043129

Type: Neutral
Formula: C₉H₇N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1n[nH]cc1

InChI:

InChI=1/C9H7N3O2/c13-12(14)8-3-1-2-7(6-8)9-4-5-10-11-9/h1-6H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2442 kcal/mol

Physical Properties
Molecular Weight: 189.174 g/mol	logS: -3.00633	SlogP: 1.9849	Reactive groups: 0

Topological Properties
Globularity: 0.000400078	Sterimol/B1: 2.097	Sterimol/B2: 2.19669	Sterimol/B3: 2.52089
Sterimol/B4: 6.37506	Sterimol/L: 12.4734

Surface and Volume Properties
Accessible surface: 367.493	Positive charged surface: 159.369	Negative charged surface: 208.123	Volume: 165.875
Hydrophobic surface: 191.813	Hydrophilic surface: 175.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.