MMsINC Database Search


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MMsINC code: MMs01064952

Type: Neutral
Formula: C₁₄H₁₉N₅

SMILES:

n1cnc2n3CCCCc3nc2c1NC1CCCC1

InChI:

InChI=1/C14H19N5/c1-2-6-10(5-1)17-13-12-14(16-9-15-13)19-8-4-3-7-11(19)18-12/h9-10H,1-8H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7875 kcal/mol

Physical Properties
Molecular Weight: 257.341 g/mol	logS: -2.84882	SlogP: 2.78347	Reactive groups: 0

Topological Properties
Globularity: 0.0542189	Sterimol/B1: 2.54125	Sterimol/B2: 3.48396	Sterimol/B3: 3.49693
Sterimol/B4: 7.12683	Sterimol/L: 15.1716

Surface and Volume Properties
Accessible surface: 497.759	Positive charged surface: 415.597	Negative charged surface: 82.1618	Volume: 257
Hydrophobic surface: 410.067	Hydrophilic surface: 87.692

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

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Ions/Tautomers related molecules: no related molecules available.