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MMsINC code: MMs00888374

Type: Ionized
Formula: C₁₆H₁₄N₅O₅-

SMILES:

O=C1N(C)C(=O)N(c2n(cnc12)CC(=O)Nc1ccccc1C(=O)[O-])C

InChI:

InChI=1/C16H15N5O5/c1-19-13-12(14(23)20(2)16(19)26)17-8-21(13)7-11(22)18-10-6-4-3-5-9(10)15(24)25/h3-6,8H,7H2,1-2H3,(H,18,22)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0041 kcal/mol

Physical Properties
Molecular Weight: 356.318 g/mol	logS: -2.91461	SlogP: -0.2065	Reactive groups: 0

Topological Properties
Globularity: 0.0825728	Sterimol/B1: 2.20526	Sterimol/B2: 3.59436	Sterimol/B3: 5.02946
Sterimol/B4: 5.79021	Sterimol/L: 16.769

Surface and Volume Properties
Accessible surface: 563.383	Positive charged surface: 340.992	Negative charged surface: 222.391	Volume: 308.125
Hydrophobic surface: 364.466	Hydrophilic surface: 198.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00888373
CHEMDIV-ZINC02857116