MMsINC Database Search


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MMsINC code: MMs01902739

Type: Tautomer
Formula: C₁₆H₁₉N₅

SMILES:

[nH]1c2c(ncnc2N2CCN(CC2)CC)c2c1cccc2

InChI:

InChI=1/C16H19N5/c1-2-20-7-9-21(10-8-20)16-15-14(17-11-18-16)12-5-3-4-6-13(12)19-15/h3-6,11,19H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0129 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -3.00573	SlogP: 2.253	Reactive groups: 0

Topological Properties
Globularity: 0.0361169	Sterimol/B1: 2.44535	Sterimol/B2: 2.89256	Sterimol/B3: 4.16713
Sterimol/B4: 7.41959	Sterimol/L: 16.1033

Surface and Volume Properties
Accessible surface: 521.883	Positive charged surface: 379.019	Negative charged surface: 136.885	Volume: 277
Hydrophobic surface: 408.732	Hydrophilic surface: 113.151

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01902738
IBS-ZINC04863201