MMsINC Database Search


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MMsINC code: MMs01231728

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(N\N=C\c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H13N3O/c20-16(19-18-10-12-6-2-1-3-7-12)14-11-17-15-9-5-4-8-13(14)15/h1-11,17H,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4194 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.82805	SlogP: 2.9318	Reactive groups: 0

Topological Properties
Globularity: 8.73574e-07	Sterimol/B1: 2.10352	Sterimol/B2: 2.10365	Sterimol/B3: 3.59981
Sterimol/B4: 5.00958	Sterimol/L: 17.5949

Surface and Volume Properties
Accessible surface: 516.407	Positive charged surface: 277.204	Negative charged surface: 233.046	Volume: 258.125
Hydrophobic surface: 396.494	Hydrophilic surface: 119.913

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.