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MMsINC code: MMs00699955

Type: Ionized
Formula: C₁₄H₁₆N₃O₂-

SMILES:

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

InChI:

InChI=1/C14H17N3O2/c1-2-3-7-12(14(18)19)17-13-10-6-4-5-8-11(10)15-9-16-13/h4-6,8-9,12H,2-3,7H2,1H3,(H,18,19)(H,15,16,17)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6559 kcal/mol

Physical Properties
Molecular Weight: 258.301 g/mol	logS: -4.05785	SlogP: 1.3504	Reactive groups: 0

Topological Properties
Globularity: 0.177162	Sterimol/B1: 1.97285	Sterimol/B2: 3.01875	Sterimol/B3: 5.27824
Sterimol/B4: 8.2069	Sterimol/L: 12.8572

Surface and Volume Properties
Accessible surface: 495.398	Positive charged surface: 305.952	Negative charged surface: 185.089	Volume: 252.5
Hydrophobic surface: 327.766	Hydrophilic surface: 167.632

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

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:

MMs00699954
CHEMBRIDGE-ZINC01912274