MMsINC Database Search


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MMsINC code: MMs02355395

Type: Neutral
Formula: C₆H₈N₂O

SMILES:

O\N=C\c1n(ccc1)C

InChI:

InChI=1/C6H8N2O/c1-8-4-2-3-6(8)5-7-9/h2-5,9H,1H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8975 kcal/mol

Physical Properties
Molecular Weight: 124.143 g/mol	logS: 0.30364	SlogP: 1.1924	Reactive groups: 0

Topological Properties
Globularity: 0.0207438	Sterimol/B1: 1.98497	Sterimol/B2: 2.10111	Sterimol/B3: 2.51299
Sterimol/B4: 6.06088	Sterimol/L: 10.4601

Surface and Volume Properties
Accessible surface: 313.529	Positive charged surface: 202.231	Negative charged surface: 111.298	Volume: 124.75
Hydrophobic surface: 190.801	Hydrophilic surface: 122.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.