MMsINC Database Search


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MMsINC code: MMs00615529

Type: Neutral
Formula: C₁₃H₁₁N₅

SMILES:

n1c(nc2c(cccc2)c1NN)-c1cccnc1

InChI:

InChI=1/C13H11N5/c14-18-13-10-5-1-2-6-11(10)16-12(17-13)9-4-3-7-15-8-9/h1-8H,14H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9165 kcal/mol

Physical Properties
Molecular Weight: 237.266 g/mol	logS: -3.57401	SlogP: 1.9774	Reactive groups: 0

Topological Properties
Globularity: 0.00186819	Sterimol/B1: 2.13322	Sterimol/B2: 2.14436	Sterimol/B3: 3.9539
Sterimol/B4: 6.58118	Sterimol/L: 14.1274

Surface and Volume Properties
Accessible surface: 445.24	Positive charged surface: 282.264	Negative charged surface: 151.905	Volume: 224.25
Hydrophobic surface: 311.221	Hydrophilic surface: 134.019

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.