MMsINC Database Search


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MMsINC code: MMs02503744

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C(NCCNCCN)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C17H19N5O/c18-8-9-19-10-11-20-17(23)12-4-3-7-15-16(12)22-14-6-2-1-5-13(14)21-15/h1-7,19H,8-11,18H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9868 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -2.10399	SlogP: 1.0611	Reactive groups: 0

Topological Properties
Globularity: 0.00711532	Sterimol/B1: 2.29242	Sterimol/B2: 2.50872	Sterimol/B3: 3.49929
Sterimol/B4: 7.64642	Sterimol/L: 19.9005

Surface and Volume Properties
Accessible surface: 591.552	Positive charged surface: 407.782	Negative charged surface: 183.769	Volume: 302.875
Hydrophobic surface: 426.307	Hydrophilic surface: 165.245

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

Ions/Tautomers related molecules

MMs02503745
NCID-ZINC05831806