MMsINC Database Search


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MMsINC code: MMs02656583

Type: Neutral
Formula: C₆H₈N₂O

SMILES:

[O-][n+]1cc(N)ccc1C

InChI:

InChI=1/C6H8N2O/c1-5-2-3-6(7)4-8(5)9/h2-4H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2302 kcal/mol

Physical Properties
Molecular Weight: 124.143 g/mol	logS: -0.4943	SlogP: 0.21062	Reactive groups: 0

Topological Properties
Globularity: 0.0199782	Sterimol/B1: 2.09971	Sterimol/B2: 2.51207	Sterimol/B3: 3.61807
Sterimol/B4: 4.17098	Sterimol/L: 9.53983

Surface and Volume Properties
Accessible surface: 300.497	Positive charged surface: 167.104	Negative charged surface: 133.393	Volume: 120.75
Hydrophobic surface: 202.689	Hydrophilic surface: 97.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.