MMsINC Database Search


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MMsINC code: MMs02816105

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

O=C1N=CN(c2c1cccc2)C

InChI:

InChI=1/C9H8N2O/c1-11-6-10-9(12)7-4-2-3-5-8(7)11/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.347 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -1.98174	SlogP: 1.3049	Reactive groups: 0

Topological Properties
Globularity: 0.0182772	Sterimol/B1: 2.37318	Sterimol/B2: 2.37692	Sterimol/B3: 3.01133
Sterimol/B4: 6.12339	Sterimol/L: 10.1054

Surface and Volume Properties
Accessible surface: 331.504	Positive charged surface: 212.673	Negative charged surface: 118.832	Volume: 156.375
Hydrophobic surface: 240.111	Hydrophilic surface: 91.393

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.