MMsINC Database Search


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MMsINC code: MMs02268818

Type: Tautomer
Formula: C₁₃H₁₉N₅

SMILES:

N\1CC(CC/C/1=N\NC(N)=N)(C)c1ccccc1

InChI:

InChI=1/C13H19N5/c1-13(10-5-3-2-4-6-10)8-7-11(16-9-13)17-18-12(14)15/h2-6H,7-9H2,1H3,(H,16,17)(H4,14,15,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3476 kcal/mol

Physical Properties
Molecular Weight: 245.33 g/mol	logS: -2.42857	SlogP: 1.12427	Reactive groups: 0

Topological Properties
Globularity: 0.113668	Sterimol/B1: 1.969	Sterimol/B2: 3.91917	Sterimol/B3: 4.0689
Sterimol/B4: 5.72182	Sterimol/L: 15.4701

Surface and Volume Properties
Accessible surface: 485.37	Positive charged surface: 328.717	Negative charged surface: 156.653	Volume: 248.625
Hydrophobic surface: 289.261	Hydrophilic surface: 196.109

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02268817
NCID-ZINC01620760