MMsINC Database Search


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MMsINC code: MMs00328926

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O(c1ccc(N)cc1)c1cccnc1

InChI:

InChI=1/C11H10N2O/c12-9-3-5-10(6-4-9)14-11-2-1-7-13-8-11/h1-8H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0121 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -1.63033	SlogP: 2.4561	Reactive groups: 0

Topological Properties
Globularity: 0.102963	Sterimol/B1: 2.33302	Sterimol/B2: 2.42721	Sterimol/B3: 4.29172
Sterimol/B4: 4.98813	Sterimol/L: 12.6244

Surface and Volume Properties
Accessible surface: 391.967	Positive charged surface: 267.684	Negative charged surface: 124.283	Volume: 183.875
Hydrophobic surface: 314.618	Hydrophilic surface: 77.349

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.