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MMsINC code: MMs01837159

Type: Neutral
Formula: C₁₄H₁₄N₄O₆

SMILES:

O=C1N(N=Nc2c1cccc2)CC(=O)NC(CCC(O)=O)C(O)=O

InChI:

InChI=1/C14H14N4O6/c19-11(15-10(14(23)24)5-6-12(20)21)7-18-13(22)8-3-1-2-4-9(8)16-17-18/h1-4,10H,5-7H2,(H,15,19)(H,20,21)(H,23,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8444 kcal/mol

Physical Properties
Molecular Weight: 334.288 g/mol	logS: -2.00266	SlogP: 0.5753	Reactive groups: 0

Topological Properties
Globularity: 0.0457562	Sterimol/B1: 2.87759	Sterimol/B2: 3.80486	Sterimol/B3: 4.70325
Sterimol/B4: 5.17657	Sterimol/L: 17.2844

Surface and Volume Properties
Accessible surface: 564.987	Positive charged surface: 311.896	Negative charged surface: 253.09	Volume: 282.5
Hydrophobic surface: 306.627	Hydrophilic surface: 258.36

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs01837160
IBS-ZINC02340494