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MMsINC code: MMs00524656

Type: Ionized
Formula: C₂₁H₁₅N₄O₃-

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(C=CC=N2)c1C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H16N4O3/c1-13-18(24-21-22-10-5-11-25(13)21)14-6-4-7-15(12-14)23-19(26)16-8-2-3-9-17(16)20(27)28/h2-12H,1H3,(H,23,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1843 kcal/mol

Physical Properties
Molecular Weight: 371.376 g/mol	logS: -5.97151	SlogP: 2.66092	Reactive groups: 0

Topological Properties
Globularity: 0.03136	Sterimol/B1: 2.42962	Sterimol/B2: 4.14656	Sterimol/B3: 4.38199
Sterimol/B4: 6.85233	Sterimol/L: 18.2353

Surface and Volume Properties
Accessible surface: 619.473	Positive charged surface: 327.892	Negative charged surface: 291.581	Volume: 343.375
Hydrophobic surface: 438.884	Hydrophilic surface: 180.589

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:

MMs00524655
CHEMBLOCK-ZINC01432796