MMsINC Database Search


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MMsINC code: MMs00006022

Type: Neutral
Formula: C₇H₈N₂O

SMILES:

O=C(Nc1ccccc1)N

InChI:

InChI=1/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.21185 kcal/mol

Physical Properties
Molecular Weight: 136.154 g/mol	logS: -1.53418	SlogP: 1.1772	Reactive groups: 0

Topological Properties
Globularity: 0.0190227	Sterimol/B1: 2.38049	Sterimol/B2: 2.53363	Sterimol/B3: 3.521
Sterimol/B4: 4.12585	Sterimol/L: 10.7914

Surface and Volume Properties
Accessible surface: 315.482	Positive charged surface: 192.896	Negative charged surface: 122.586	Volume: 131
Hydrophobic surface: 188.235	Hydrophilic surface: 127.247

Pharmacophoric Properties
Hydrogen bond donors: 2	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.