MMsINC Database Search


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MMsINC code: MMs02548780

Type: Neutral
Formula: C₈H₈N₂O₂

SMILES:

Oc1cc2nc([nH]c2cc1)CO

InChI:

InChI=1/C8H8N2O2/c11-4-8-9-6-2-1-5(12)3-7(6)10-8/h1-3,11-12H,4H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1039 kcal/mol

Physical Properties
Molecular Weight: 164.164 g/mol	logS: -1.04547	SlogP: 1.0272	Reactive groups: 0

Topological Properties
Globularity: 0.0143109	Sterimol/B1: 2.28435	Sterimol/B2: 2.4643	Sterimol/B3: 3.08043
Sterimol/B4: 4.78854	Sterimol/L: 12.0041

Surface and Volume Properties
Accessible surface: 347.78	Positive charged surface: 231.18	Negative charged surface: 116.6	Volume: 149.875
Hydrophobic surface: 189.732	Hydrophilic surface: 158.048

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.