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MMsINC code: MMs01885185

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCN1CCNCC1

InChI:

InChI=1/C16H19N5O/c22-16-15-14(12-3-1-2-4-13(12)19-15)18-11-21(16)10-9-20-7-5-17-6-8-20/h1-4,11,17,19H,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1737 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -2.23823	SlogP: 1.1887	Reactive groups: 0

Topological Properties
Globularity: 0.0366771	Sterimol/B1: 2.80622	Sterimol/B2: 2.94971	Sterimol/B3: 3.92564
Sterimol/B4: 4.66348	Sterimol/L: 17.8776

Surface and Volume Properties
Accessible surface: 544.348	Positive charged surface: 395.442	Negative charged surface: 143.064	Volume: 284.75
Hydrophobic surface: 411.736	Hydrophilic surface: 132.612

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

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Ions/Tautomers related molecules

MMs01885186
IBS-ZINC04337866