MMsINC Database Search


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MMsINC code: MMs00005893

Type: Neutral
Formula: C₆H₆N₂O

SMILES:

O\N=C\c1ncccc1

InChI:

InChI=1/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.793 kcal/mol

Physical Properties
Molecular Weight: 122.127 g/mol	logS: -0.10099	SlogP: 0.8897	Reactive groups: 0

Topological Properties
Globularity: 1.54622e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0984	Sterimol/B3: 2.83786
Sterimol/B4: 4.83813	Sterimol/L: 10.7621

Surface and Volume Properties
Accessible surface: 302.383	Positive charged surface: 193.299	Negative charged surface: 109.083	Volume: 118.625
Hydrophobic surface: 184.255	Hydrophilic surface: 118.128

Pharmacophoric Properties
Hydrogen bond donors: 1	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.