MMsINC Database Search


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MMsINC code: MMs02323046

Type: Neutral
Formula: C₁₂H₉N₃O

SMILES:

OC(C(C#N)C#N)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H9N3O/c13-5-8(6-14)12(16)10-7-15-11-4-2-1-3-9(10)11/h1-4,7-8,12,15-16H/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5698 kcal/mol

Physical Properties
Molecular Weight: 211.224 g/mol	logS: -1.95702	SlogP: 1.96017	Reactive groups: 0

Topological Properties
Globularity: 0.088539	Sterimol/B1: 2.49787	Sterimol/B2: 3.20217	Sterimol/B3: 4.00576
Sterimol/B4: 5.97287	Sterimol/L: 12.6114

Surface and Volume Properties
Accessible surface: 412	Positive charged surface: 195.986	Negative charged surface: 211.295	Volume: 202.125
Hydrophobic surface: 202.494	Hydrophilic surface: 209.506

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.