MMsINC Database Search


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MMsINC code: MMs02370085

Type: Neutral
Formula: C₁₂H₁₁N₃

SMILES:

n1c(-c2ccccc2)c(cnc1N)C=C

InChI:

InChI=1/C12H11N3/c1-2-9-8-14-12(13)15-11(9)10-6-4-3-5-7-10/h2-8H,1H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6587 kcal/mol

Physical Properties
Molecular Weight: 197.241 g/mol	logS: -3.78878	SlogP: 2.3688	Reactive groups: 0

Topological Properties
Globularity: 0.0552332	Sterimol/B1: 2.39223	Sterimol/B2: 2.40581	Sterimol/B3: 3.15399
Sterimol/B4: 7.98554	Sterimol/L: 11.872

Surface and Volume Properties
Accessible surface: 410.015	Positive charged surface: 251.835	Negative charged surface: 155.212	Volume: 199
Hydrophobic surface: 263.597	Hydrophilic surface: 146.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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.