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MMsINC code: MMs00314386

Type: Ionized
Formula: C₁₈H₁₈N₅O-

SMILES:

O=C(Nc1ccc(cc1)C)C(Cc1ccccc1C)c1nnn[n-]1

InChI:

InChI=1/C18H19N5O/c1-12-7-9-15(10-8-12)19-18(24)16(17-20-22-23-21-17)11-14-6-4-3-5-13(14)2/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)=39.6126 kcal/mol

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

Topological Properties
Globularity: 0.0546253	Sterimol/B1: 3.04472	Sterimol/B2: 3.71343	Sterimol/B3: 4.09024
Sterimol/B4: 6.38909	Sterimol/L: 17.6224

Surface and Volume Properties
Accessible surface: 578.955	Positive charged surface: 275.431	Negative charged surface: 303.524	Volume: 314.625
Hydrophobic surface: 454.279	Hydrophilic surface: 124.676

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:

MMs00314385
ASINEX-ZINC04169550