MMsINC Database Search


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MMsINC code: MMs02899088

Type: Ionized
Formula: C₁₅H₁₈N₃O₃-

SMILES:

O(C(C)C)CCCNc1ncnc2c1c(ccc2)C(=O)[O-]

InChI:

InChI=1/C15H19N3O3/c1-10(2)21-8-4-7-16-14-13-11(15(19)20)5-3-6-12(13)17-9-18-14/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,19,20)(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5436 kcal/mol

Physical Properties
Molecular Weight: 288.327 g/mol	logS: -3.47082	SlogP: 1.2203	Reactive groups: 0

Topological Properties
Globularity: 0.0220648	Sterimol/B1: 2.45642	Sterimol/B2: 3.56403	Sterimol/B3: 4.63347
Sterimol/B4: 6.07565	Sterimol/L: 16.9706

Surface and Volume Properties
Accessible surface: 536.76	Positive charged surface: 360.112	Negative charged surface: 171.765	Volume: 276.625
Hydrophobic surface: 354.422	Hydrophilic surface: 182.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02899087
PUBCHEM-ZINC02548170