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PUBCHEM-ZINC06556651

MMsINC code: MMs03794555

Type: Ionized
Formula: C₁₉H₂₀N₅O-

SMILES:

O=C(Nc1ccc(cc1C)C)C(Cc1ccccc1C)c1nnn[n-]1

InChI:

InChI=1/C19H21N5O/c1-12-8-9-17(14(3)10-12)20-19(25)16(18-21-23-24-22-18)11-15-7-5-4-6-13(15)2/h4-10,16H,11H2,1-3H3,(H2,20,21,22,23,24,25)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9841 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 334.403 g/mol	logS: -4.03537	SlogP: 2.71903	Reactive groups: 0

Topological Properties
Globularity: 0.0682284	Sterimol/B1: 3.65334	Sterimol/B2: 3.7144	Sterimol/B3: 3.73323
Sterimol/B4: 6.59174	Sterimol/L: 17.5179

Surface and Volume Properties
Accessible surface: 590.411	Positive charged surface: 293.928	Negative charged surface: 296.483	Volume: 330.875
Hydrophobic surface: 476.721	Hydrophilic surface: 113.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

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Parent related molecule:

MMs03794554
PUBCHEM-ZINC06556651