MMsINC Database Search


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MMsINC code: MMs00294447

Type: Tautomer
Formula: C₁₃H₁₁N₃

SMILES:

[nH]1c2cc(ccc2nc1-c1cccnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6873 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.70602	SlogP: 2.93332	Reactive groups: 0

Topological Properties
Globularity: 0.00453884	Sterimol/B1: 2.10283	Sterimol/B2: 2.51227	Sterimol/B3: 3.0679
Sterimol/B4: 5.03496	Sterimol/L: 14.8099

Surface and Volume Properties
Accessible surface: 428.344	Positive charged surface: 274.644	Negative charged surface: 153.701	Volume: 209.625
Hydrophobic surface: 377.951	Hydrophilic surface: 50.393

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

search links for this molecule:

Parent related molecule:

MMs00294446
ASINEX-ZINC03908396