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MMsINC code: MMs00833972

Type: Ionized
Formula: C₁₉H₁₄N₅O₂-

SMILES:

O=C([O-])c1cc(Nc2ncnc3n(ncc23)-c2ccc(cc2)C)ccc1

InChI:

InChI=1/C19H15N5O2/c1-12-5-7-15(8-6-12)24-18-16(10-22-24)17(20-11-21-18)23-14-4-2-3-13(9-14)19(25)26/h2-11H,1H3,(H,25,26)(H,20,21,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8394 kcal/mol

Physical Properties
Molecular Weight: 344.354 g/mol	logS: -5.68818	SlogP: 2.23102	Reactive groups: 0

Topological Properties
Globularity: 0.00163011	Sterimol/B1: 2.13365	Sterimol/B2: 2.52164	Sterimol/B3: 4.47663
Sterimol/B4: 5.05072	Sterimol/L: 19.2639

Surface and Volume Properties
Accessible surface: 598.973	Positive charged surface: 334.274	Negative charged surface: 258.478	Volume: 318.5
Hydrophobic surface: 437.91	Hydrophilic surface: 161.063

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:

MMs00833971
CHEMDIV-ZINC00122985