MMsINC Database Search


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MMsINC code: MMs02816502

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

[nH]1c2c(nc1Cc1cccnc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2885 kcal/mol

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

Topological Properties
Globularity: 0.0911662	Sterimol/B1: 2.95328	Sterimol/B2: 3.96406	Sterimol/B3: 4.01299
Sterimol/B4: 4.1653	Sterimol/L: 13.2735

Surface and Volume Properties
Accessible surface: 433.362	Positive charged surface: 286.702	Negative charged surface: 146.66	Volume: 209.25
Hydrophobic surface: 377.127	Hydrophilic surface: 56.235

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.