MMsINC Database Search


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MMsINC code: MMs00020988

Type: Neutral
Formula: C₈H₈N₂O

SMILES:

O(C)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8055 kcal/mol

Physical Properties
Molecular Weight: 148.165 g/mol	logS: -1.85496	SlogP: 1.5715	Reactive groups: 0

Topological Properties
Globularity: 0.012602	Sterimol/B1: 2.37434	Sterimol/B2: 2.37576	Sterimol/B3: 3.84382
Sterimol/B4: 4.028	Sterimol/L: 11.8447

Surface and Volume Properties
Accessible surface: 330.031	Positive charged surface: 239.979	Negative charged surface: 90.0516	Volume: 143.625
Hydrophobic surface: 264.342	Hydrophilic surface: 65.689

Pharmacophoric Properties
Hydrogen bond donors: 2	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.