MMsINC Database Search


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MMsINC code: MMs02816501

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

[nH]1c2c(nc1Cc1ccncc1)cccc2

InChI:

InChI=1/C13H11N3/c1-2-4-12-11(3-1)15-13(16-12)9-10-5-7-14-8-6-10/h1-8H,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6876 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -2.18119	SlogP: 2.54867	Reactive groups: 0

Topological Properties
Globularity: 0.105863	Sterimol/B1: 3.39342	Sterimol/B2: 3.73727	Sterimol/B3: 4.16719
Sterimol/B4: 4.33441	Sterimol/L: 12.8845

Surface and Volume Properties
Accessible surface: 436.043	Positive charged surface: 293.571	Negative charged surface: 142.472	Volume: 208.5
Hydrophobic surface: 379.863	Hydrophilic surface: 56.18

Pharmacophoric Properties
Hydrogen bond donors: 2	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.