MMsINC Database Search


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MMsINC code: MMs00080487

Type: Ionized
Formula: C₁₄H₁₆N₃O₂-

SMILES:

O=C([O-])C(Nc1ncnc2c1cccc2)C(CC)C

InChI:

InChI=1/C14H17N3O2/c1-3-9(2)12(14(18)19)17-13-10-6-4-5-7-11(10)15-8-16-13/h4-9,12H,3H2,1-2H3,(H,18,19)(H,15,16,17)/p-1/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8336 kcal/mol

Physical Properties
Molecular Weight: 258.301 g/mol	logS: -3.7444	SlogP: 1.2063	Reactive groups: 0

Topological Properties
Globularity: 0.118025	Sterimol/B1: 2.74699	Sterimol/B2: 3.79094	Sterimol/B3: 4.90387
Sterimol/B4: 5.93179	Sterimol/L: 14.0648

Surface and Volume Properties
Accessible surface: 486.072	Positive charged surface: 295.083	Negative charged surface: 186.172	Volume: 254
Hydrophobic surface: 307.974	Hydrophilic surface: 178.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00080486
ASINEX-ZINC00132670