MMsINC Database Search


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MMsINC code: MMs01286256

Type: Tautomer
Formula: C₁₃H₁₃N₅

SMILES:

[nH]1c2ncnc(NC(C)c3ccccc3)c2nc1

InChI:

InChI=1/C13H13N5/c1-9(10-5-3-2-4-6-10)18-13-11-12(15-7-14-11)16-8-17-13/h2-9H,1H3,(H2,14,15,16,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.946 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -3.67477	SlogP: 2.6215	Reactive groups: 0

Topological Properties
Globularity: 0.0830931	Sterimol/B1: 2.24305	Sterimol/B2: 3.06025	Sterimol/B3: 4.84361
Sterimol/B4: 6.25023	Sterimol/L: 13.9315

Surface and Volume Properties
Accessible surface: 466.839	Positive charged surface: 327.46	Negative charged surface: 139.379	Volume: 232
Hydrophobic surface: 327.462	Hydrophilic surface: 139.377

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

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Parent related molecule:

MMs01286255
ENAMINE-ZINC02719610