MMsINC Database Search


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MMsINC code: MMs02221603

Type: Neutral
Formula: C₈H₈N₂O₂

SMILES:

O(\N=C\c1ncccc1)C(=O)C

InChI:

InChI=1/C8H8N2O2/c1-7(11)12-10-6-8-4-2-3-5-9-8/h2-6H,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8173 kcal/mol

Physical Properties
Molecular Weight: 164.164 g/mol	logS: -0.81646	SlogP: 0.9786	Reactive groups: 0

Topological Properties
Globularity: 0.00707779	Sterimol/B1: 2.37505	Sterimol/B2: 2.37506	Sterimol/B3: 3.76738
Sterimol/B4: 4.04445	Sterimol/L: 13.1092

Surface and Volume Properties
Accessible surface: 372.79	Positive charged surface: 235.64	Negative charged surface: 137.151	Volume: 156.125
Hydrophobic surface: 281.959	Hydrophilic surface: 90.831

Pharmacophoric Properties
Hydrogen bond donors: 0	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.