MMsINC Database Search


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MMsINC code: MMs01007020

Type: Neutral
Formula: C₁₄H₁₉N₅

SMILES:

n1cnc2n3CCCc3nc2c1N1CCCCCC1

InChI:

InChI=1/C14H19N5/c1-2-4-8-18(7-3-1)13-12-14(16-10-15-13)19-9-5-6-11(19)17-12/h10H,1-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.09 kcal/mol

Physical Properties
Molecular Weight: 257.341 g/mol	logS: -2.778	SlogP: 2.41927	Reactive groups: 0

Topological Properties
Globularity: 0.0546421	Sterimol/B1: 2.55925	Sterimol/B2: 3.09691	Sterimol/B3: 3.41721
Sterimol/B4: 7.33428	Sterimol/L: 14.185

Surface and Volume Properties
Accessible surface: 477.603	Positive charged surface: 413.655	Negative charged surface: 63.9482	Volume: 254.375
Hydrophobic surface: 399.511	Hydrophilic surface: 78.092

Pharmacophoric Properties
Hydrogen bond donors: 0	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.