MMsINC Database Search


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MMsINC code: MMs02263620

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

Oc1ccccc1-c1nc(ncc1CN1CCCC1)N

InChI:

InChI=1/C15H18N4O/c16-15-17-9-11(10-19-7-3-4-8-19)14(18-15)12-5-1-2-6-13(12)20/h1-2,5-6,9,20H,3-4,7-8,10H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3787 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -3.06742	SlogP: 2.2936	Reactive groups: 0

Topological Properties
Globularity: 0.267656	Sterimol/B1: 2.55978	Sterimol/B2: 3.10767	Sterimol/B3: 5.16747
Sterimol/B4: 7.9144	Sterimol/L: 12.7454

Surface and Volume Properties
Accessible surface: 482.227	Positive charged surface: 359.401	Negative charged surface: 120.881	Volume: 267.875
Hydrophobic surface: 336.223	Hydrophilic surface: 146.004

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02263621
NCID-ZINC01613488