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MMsINC code: MMs01023553

Type: Ionized
Formula: C₂₁H₁₈N₅O₂-

SMILES:

O=C([O-])c1cc(Nc2nc3c(nc2-n2nc(cc2C)C)cccc3)c(cc1)C

InChI:

InChI=1/C21H19N5O2/c1-12-8-9-15(21(27)28)11-18(12)23-19-20(26-14(3)10-13(2)25-26)24-17-7-5-4-6-16(17)22-19/h4-11H,1-3H3,(H,22,23)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.514 kcal/mol

Physical Properties
Molecular Weight: 372.408 g/mol	logS: -4.09793	SlogP: 2.84786	Reactive groups: 0

Topological Properties
Globularity: 0.0226905	Sterimol/B1: 2.32431	Sterimol/B2: 3.32003	Sterimol/B3: 5.0705
Sterimol/B4: 9.30471	Sterimol/L: 13.8148

Surface and Volume Properties
Accessible surface: 602.867	Positive charged surface: 331.472	Negative charged surface: 271.395	Volume: 353
Hydrophobic surface: 467.508	Hydrophilic surface: 135.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01023552
CHEMDIV-ZINC06785984