MMsINC Database Search


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MMsINC code: MMs02428945

Type: Neutral
Formula: C₁₁H₉N₃O

SMILES:

O=C(\N=C\1/N=C(C=N/1)C)c1ccccc1

InChI:

InChI=1/C11H9N3O/c1-8-7-12-11(13-8)14-10(15)9-5-3-2-4-6-9/h2-7H,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6685 kcal/mol

Physical Properties
Molecular Weight: 199.213 g/mol	logS: -2.99343	SlogP: 1.7281	Reactive groups: 0

Topological Properties
Globularity: 0.00473101	Sterimol/B1: 2.37481	Sterimol/B2: 2.3753	Sterimol/B3: 3.27633
Sterimol/B4: 4.4675	Sterimol/L: 14.4245

Surface and Volume Properties
Accessible surface: 414.136	Positive charged surface: 250.367	Negative charged surface: 163.769	Volume: 191.625
Hydrophobic surface: 298.554	Hydrophilic surface: 115.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.