MMsINC Database Search


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MMsINC code: MMs02287992

Type: Neutral
Formula: C₁₃H₁₁N₅

SMILES:

n1c(N)c2c(nc1N)nccc2-c1ccccc1

InChI:

InChI=1/C13H11N5/c14-11-10-9(8-4-2-1-3-5-8)6-7-16-12(10)18-13(15)17-11/h1-7H,(H4,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6096 kcal/mol

Physical Properties
Molecular Weight: 237.266 g/mol	logS: -4.89448	SlogP: 1.8562	Reactive groups: 0

Topological Properties
Globularity: 0.0749056	Sterimol/B1: 2.98061	Sterimol/B2: 3.14485	Sterimol/B3: 3.26712
Sterimol/B4: 6.58792	Sterimol/L: 13.0817

Surface and Volume Properties
Accessible surface: 429.31	Positive charged surface: 284.25	Negative charged surface: 137.355	Volume: 219.75
Hydrophobic surface: 250.434	Hydrophilic surface: 178.876

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.