MMsINC Database Search


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MMsINC code: MMs02496353

Type: Neutral
Formula: C₁₁H₉N₃

SMILES:

[nH]1c2c3c(ccc2nc1N)cccc3

InChI:

InChI=1/C11H9N3/c12-11-13-9-6-5-7-3-1-2-4-8(7)10(9)14-11/h1-6H,(H3,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0945 kcal/mol

Physical Properties
Molecular Weight: 183.214 g/mol	logS: -4.00508	SlogP: 2.2983	Reactive groups: 0

Topological Properties
Globularity: 2.06574e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09955	Sterimol/B3: 3.57929
Sterimol/B4: 5.47919	Sterimol/L: 12.2482

Surface and Volume Properties
Accessible surface: 375.145	Positive charged surface: 214.923	Negative charged surface: 149.151	Volume: 175.625
Hydrophobic surface: 247.178	Hydrophilic surface: 127.967

Pharmacophoric Properties
Hydrogen bond donors: 3	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.