MMsINC Database Search


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MMsINC code: MMs00133922

Type: Neutral
Formula: C₁₂H₁₁N₃

SMILES:

[nH]1ncc2cc3c(nc12)c(cc(c3)C)C

InChI:

InChI=1/C12H11N3/c1-7-3-8(2)11-9(4-7)5-10-6-13-15-12(10)14-11/h3-6H,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9346 kcal/mol

Physical Properties
Molecular Weight: 197.241 g/mol	logS: -4.12759	SlogP: 2.72794	Reactive groups: 0

Topological Properties
Globularity: 0.016379	Sterimol/B1: 2.51215	Sterimol/B2: 2.51472	Sterimol/B3: 2.79474
Sterimol/B4: 6.17231	Sterimol/L: 12.4136

Surface and Volume Properties
Accessible surface: 402.865	Positive charged surface: 261.484	Negative charged surface: 130.158	Volume: 196.375
Hydrophobic surface: 327.604	Hydrophilic surface: 75.261

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.