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MMsINC code: MMs03794631

Type: Ionized
Formula: C₁₈H₁₈N₅O-

SMILES:

O=C(Nc1ccc(cc1)C)C(Cc1ccc(cc1)C)c1nnn[n-]1

InChI:

InChI=1/C18H19N5O/c1-12-3-7-14(8-4-12)11-16(17-20-22-23-21-17)18(24)19-15-9-5-13(2)6-10-15/h3-10,16H,11H2,1-2H3,(H2,19,20,21,22,23,24)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1389 kcal/mol

Physical Properties
Molecular Weight: 320.376 g/mol	logS: -3.8749	SlogP: 2.41061	Reactive groups: 0

Topological Properties
Globularity: 0.0486778	Sterimol/B1: 2.51974	Sterimol/B2: 3.54138	Sterimol/B3: 4.63463
Sterimol/B4: 5.77544	Sterimol/L: 18.6912

Surface and Volume Properties
Accessible surface: 591.618	Positive charged surface: 297.365	Negative charged surface: 294.252	Volume: 315.375
Hydrophobic surface: 466.838	Hydrophilic surface: 124.78

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

search links for this molecule:

Parent related molecule:

MMs03794630
PUBCHEM-ZINC06556728