MMsINC Database Search


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MMsINC code: MMs02162643

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

o1cncc1-c1ccccc1N

InChI:

InChI=1/C9H8N2O/c10-8-4-2-1-3-7(8)9-5-11-6-12-9/h1-6H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4561 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -2.31547	SlogP: 1.9238	Reactive groups: 0

Topological Properties
Globularity: 0.0450887	Sterimol/B1: 2.3398	Sterimol/B2: 2.46371	Sterimol/B3: 3.12212
Sterimol/B4: 5.6998	Sterimol/L: 11.2808

Surface and Volume Properties
Accessible surface: 340.886	Positive charged surface: 229.483	Negative charged surface: 111.402	Volume: 154.75
Hydrophobic surface: 228.594	Hydrophilic surface: 112.292

Pharmacophoric Properties
Hydrogen bond donors: 1	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.