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PUBCHEM-ZINC05519756

MMsINC code: MMs03295768

Type: Ionized
Formula: C₂₁H₁₈N₅O-

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C(Cc1cc(ccc1)C)c1nnn[n-]1

InChI:

InChI=1/C21H19N5O/c1-14-6-4-7-15(12-14)13-18(20-23-25-26-24-20)21(27)22-19-11-5-9-16-8-2-3-10-17(16)19/h2-12,18H,13H2,1H3,(H2,22,23,24,25,26,27)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2444 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.409 g/mol	logS: -5.27886	SlogP: 3.25539	Reactive groups: 0

Topological Properties
Globularity: 0.0517165	Sterimol/B1: 3.13568	Sterimol/B2: 3.53609	Sterimol/B3: 4.89821
Sterimol/B4: 6.39136	Sterimol/L: 17.2898

Surface and Volume Properties
Accessible surface: 611.53	Positive charged surface: 286.815	Negative charged surface: 314.135	Volume: 346.375
Hydrophobic surface: 495.569	Hydrophilic surface: 115.961

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:

MMs03295767
PUBCHEM-ZINC05519756