MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02136918

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

O\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C9H8N2O/c12-11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10,12H/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0288 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -1.49611	SlogP: 1.976	Reactive groups: 0

Topological Properties
Globularity: 1.28434e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09869	Sterimol/B3: 2.55647
Sterimol/B4: 6.45708	Sterimol/L: 11.0596

Surface and Volume Properties
Accessible surface: 352.689	Positive charged surface: 198.966	Negative charged surface: 147.879	Volume: 156.125
Hydrophobic surface: 210.907	Hydrophilic surface: 141.782

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.