MMsINC Database Search


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MMsINC code: MMs00497409

Type: Neutral
Formula: C₇H₈N₂O₃

SMILES:

OC(C[N+](=O)[O-])c1ccncc1

InChI:

InChI=1/C7H8N2O3/c10-7(5-9(11)12)6-1-3-8-4-2-6/h1-4,7,10H,5H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6103 kcal/mol

Physical Properties
Molecular Weight: 168.152 g/mol	logS: -0.65847	SlogP: 0.4872	Reactive groups: 1

Topological Properties
Globularity: 0.109932	Sterimol/B1: 2.43158	Sterimol/B2: 2.87486	Sterimol/B3: 3.09602
Sterimol/B4: 4.76096	Sterimol/L: 10.7338

Surface and Volume Properties
Accessible surface: 335.117	Positive charged surface: 195.451	Negative charged surface: 139.666	Volume: 146.125
Hydrophobic surface: 202.235	Hydrophilic surface: 132.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.