MMsINC Database Search


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MMsINC code: MMs00521978

Type: Neutral
Formula: C₁₁H₉N₃

SMILES:

[nH]1ncc2c1cc(-n1cccc1)cc2

InChI:

InChI=1/C11H9N3/c1-2-6-14(5-1)10-4-3-9-8-12-13-11(9)7-10/h1-8H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1998 kcal/mol

Physical Properties
Molecular Weight: 183.214 g/mol	logS: -1.82869	SlogP: 2.3536	Reactive groups: 0

Topological Properties
Globularity: 5.74037e-07	Sterimol/B1: 2.09726	Sterimol/B2: 2.10286	Sterimol/B3: 3.02156
Sterimol/B4: 5.02265	Sterimol/L: 12.3469

Surface and Volume Properties
Accessible surface: 376.059	Positive charged surface: 193.258	Negative charged surface: 178.038	Volume: 182
Hydrophobic surface: 278.065	Hydrophilic surface: 97.994

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.