MMsINC Database Search


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MMsINC code: MMs00133921

Type: Neutral
Formula: C₁₂H₁₁N₃

SMILES:

[nH]1ncc2cc3cc(ccc3nc12)CC

InChI:

InChI=1/C12H11N3/c1-2-8-3-4-11-9(5-8)6-10-7-13-15-12(10)14-11/h3-7H,2H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6108 kcal/mol

Physical Properties
Molecular Weight: 197.241 g/mol	logS: -4.48234	SlogP: 2.67347	Reactive groups: 0

Topological Properties
Globularity: 0.0355609	Sterimol/B1: 2.06991	Sterimol/B2: 3.27479	Sterimol/B3: 3.44582
Sterimol/B4: 5.11443	Sterimol/L: 13.3743

Surface and Volume Properties
Accessible surface: 403.892	Positive charged surface: 260.906	Negative charged surface: 132.349	Volume: 196
Hydrophobic surface: 297.901	Hydrophilic surface: 105.991

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.