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MMsINC code: MMs00475382

Type: Ionized
Formula: C₁₅H₁₅N₄O₄-

SMILES:

O=C1N(N=Nc2c1cccc2)CCC(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C15H16N4O4/c20-13(18-8-3-6-12(18)15(22)23)7-9-19-14(21)10-4-1-2-5-11(10)16-17-19/h1-2,4-5,12H,3,6-9H2,(H,22,23)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.466 kcal/mol

Physical Properties
Molecular Weight: 315.309 g/mol	logS: -2.51189	SlogP: 0.2721	Reactive groups: 0

Topological Properties
Globularity: 0.0700999	Sterimol/B1: 3.27501	Sterimol/B2: 3.39746	Sterimol/B3: 4.49752
Sterimol/B4: 4.9453	Sterimol/L: 16.5734

Surface and Volume Properties
Accessible surface: 541.021	Positive charged surface: 299.12	Negative charged surface: 241.901	Volume: 280.625
Hydrophobic surface: 398.919	Hydrophilic surface: 142.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00475381
AURORAFEINCHEMIE-ZINC05442826