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MMsINC code: MMs01342489

Type: Ionized
Formula: C₁₉H₁₃N₄O₄-

SMILES:

O=C1CN(C(N)=C1C=1NC(=O)c2c(N=1)cccc2)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H14N4O4/c20-16-15(17-21-13-4-2-1-3-12(13)18(25)22-17)14(24)9-23(16)11-7-5-10(6-8-11)19(26)27/h1-8H,9,20H2,(H,26,27)(H,21,22,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.353 kcal/mol

Physical Properties
Molecular Weight: 361.337 g/mol	logS: -4.95152	SlogP: 0.0831	Reactive groups: 1

Topological Properties
Globularity: 0.0163703	Sterimol/B1: 2.66355	Sterimol/B2: 2.92043	Sterimol/B3: 3.55425
Sterimol/B4: 6.26718	Sterimol/L: 18.8642

Surface and Volume Properties
Accessible surface: 575.599	Positive charged surface: 306.035	Negative charged surface: 269.564	Volume: 314.75
Hydrophobic surface: 326.731	Hydrophilic surface: 248.868

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01342488
ENAMINE-ZINC03270887