MMsINC Database Search


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MMsINC code: MMs01871987

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

O=C(Cc1ccccc1)C=[N+]=[N-]

InChI:

InChI=1/C9H8N2O/c10-11-7-9(12)6-8-4-2-1-3-5-8/h1-5,7H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5251 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -2.00528	SlogP: 1.09877	Reactive groups: 0

Topological Properties
Globularity: 0.114592	Sterimol/B1: 3.33796	Sterimol/B2: 3.5066	Sterimol/B3: 3.61746
Sterimol/B4: 3.61823	Sterimol/L: 12.2866

Surface and Volume Properties
Accessible surface: 360.584	Positive charged surface: 164.624	Negative charged surface: 195.96	Volume: 157.5
Hydrophobic surface: 263.001	Hydrophilic surface: 97.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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.