MMsINC Database Search


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MMsINC code: MMs00601125

Type: Tautomer
Formula: C₁₃H₁₁N₃

SMILES:

n1c2c(n(C)c1-c1ccncc1)cccc2

InChI:

InChI=1/C13H11N3/c1-16-12-5-3-2-4-11(12)15-13(16)10-6-8-14-9-7-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2734 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.12611	SlogP: 2.9945	Reactive groups: 0

Topological Properties
Globularity: 0.0141034	Sterimol/B1: 2.0929	Sterimol/B2: 2.10447	Sterimol/B3: 2.65252
Sterimol/B4: 6.42753	Sterimol/L: 12.9956

Surface and Volume Properties
Accessible surface: 411.21	Positive charged surface: 279.094	Negative charged surface: 132.115	Volume: 207.25
Hydrophobic surface: 375.905	Hydrophilic surface: 35.305

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00601124
CHEMBRIDGE-ZINC00283832