MMsINC Database Search


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MMsINC code: MMs03204910

Type: Neutral
Formula: C₁₂H₁₃N₅

SMILES:

n1c(\C=C\c2ccccc2)c(N)c(nc1N)N

InChI:

InChI=1/C12H13N5/c13-10-9(16-12(15)17-11(10)14)7-6-8-4-2-1-3-5-8/h1-7H,13H2,(H4,14,15,16,17)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8493 kcal/mol

Physical Properties
Molecular Weight: 227.271 g/mol	logS: -2.76358	SlogP: 1.3936	Reactive groups: 0

Topological Properties
Globularity: 1.28173e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09897	Sterimol/B3: 3.94769
Sterimol/B4: 5.33216	Sterimol/L: 14.5833

Surface and Volume Properties
Accessible surface: 457.606	Positive charged surface: 285.976	Negative charged surface: 171.63	Volume: 221
Hydrophobic surface: 236.882	Hydrophilic surface: 220.724

Pharmacophoric Properties
Hydrogen bond donors: 3	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.