MMsINC Database Search


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MMsINC code: MMs00007668

Type: Neutral
Formula: C₆H₈N₂O

SMILES:

O(C)c1ncc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7667 kcal/mol

Physical Properties
Molecular Weight: 124.143 g/mol	logS: -0.20926	SlogP: 0.6724	Reactive groups: 0

Topological Properties
Globularity: 0.0162794	Sterimol/B1: 2.3748	Sterimol/B2: 2.3753	Sterimol/B3: 3.36049
Sterimol/B4: 4.32375	Sterimol/L: 10.7415

Surface and Volume Properties
Accessible surface: 303.274	Positive charged surface: 239.958	Negative charged surface: 63.3155	Volume: 122.75
Hydrophobic surface: 218.121	Hydrophilic surface: 85.153

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.