MMsINC Database Search


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MMsINC code: MMs00110198

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O=C(Nc1ncc2[nH]ccc2c1)c1ccccc1

InChI:

InChI=1/C14H11N3O/c18-14(10-4-2-1-3-5-10)17-13-8-11-6-7-15-12(11)9-16-13/h1-9,15H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9502 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -2.69789	SlogP: 2.8152	Reactive groups: 0

Topological Properties
Globularity: 0.000478062	Sterimol/B1: 2.10507	Sterimol/B2: 2.2758	Sterimol/B3: 3.52186
Sterimol/B4: 4.61021	Sterimol/L: 16.0235

Surface and Volume Properties
Accessible surface: 457.093	Positive charged surface: 260.346	Negative charged surface: 191.532	Volume: 228.125
Hydrophobic surface: 349.921	Hydrophilic surface: 107.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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.