MMsINC Database Search


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MMsINC code: MMs01319224

Type: Tautomer
Formula: C₁₆H₁₇N₅

SMILES:

n1c(nc2c(cccc2)c1NCCCN)-c1ccncc1

InChI:

InChI=1/C16H17N5/c17-8-3-9-19-16-13-4-1-2-5-14(13)20-15(21-16)12-6-10-18-11-7-12/h1-2,4-7,10-11H,3,8-9,17H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0703 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -3.56279	SlogP: 2.4525	Reactive groups: 0

Topological Properties
Globularity: 0.012749	Sterimol/B1: 2.33564	Sterimol/B2: 2.44232	Sterimol/B3: 2.47503
Sterimol/B4: 10.9321	Sterimol/L: 14.9832

Surface and Volume Properties
Accessible surface: 537.289	Positive charged surface: 377.973	Negative charged surface: 148.245	Volume: 278.125
Hydrophobic surface: 412.307	Hydrophilic surface: 124.982

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

search links for this molecule:

Parent related molecule:

MMs01319223
ENAMINE-ZINC03231241