MMsINC Database Search


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MMsINC code: MMs02552127

Type: Ionized
Formula: C₁₅H₁₈N₃O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)C1CC1)n(nc2C)CCCC

InChI:

InChI=1/C15H19N3O2/c1-3-4-7-18-14-13(9(2)17-18)11(15(19)20)8-12(16-14)10-5-6-10/h8,10H,3-7H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4065 kcal/mol

Physical Properties
Molecular Weight: 272.328 g/mol	logS: -3.74286	SlogP: 2.04712	Reactive groups: 0

Topological Properties
Globularity: 0.0834009	Sterimol/B1: 2.37306	Sterimol/B2: 4.23662	Sterimol/B3: 5.28123
Sterimol/B4: 7.08688	Sterimol/L: 13.856

Surface and Volume Properties
Accessible surface: 536.144	Positive charged surface: 351.713	Negative charged surface: 178.667	Volume: 272.125
Hydrophobic surface: 384.206	Hydrophilic surface: 151.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02552126
OAKWOOD-ZINC04294492