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MMsINC code: MMs01802625

Type: Neutral
Formula: C₁₄H₁₄N₄O₄

SMILES:

O=C1N(N=Nc2c1cccc2)CC(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C14H14N4O4/c19-12(17-7-3-6-11(17)14(21)22)8-18-13(20)9-4-1-2-5-10(9)15-16-18/h1-2,4-5,11H,3,6-8H2,(H,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6608 kcal/mol

Physical Properties
Molecular Weight: 302.29 g/mol	logS: -2.36952	SlogP: 1.2167	Reactive groups: 0

Topological Properties
Globularity: 0.0719602	Sterimol/B1: 2.20422	Sterimol/B2: 3.23439	Sterimol/B3: 4.72804
Sterimol/B4: 5.51536	Sterimol/L: 15.2884

Surface and Volume Properties
Accessible surface: 514.973	Positive charged surface: 300.935	Negative charged surface: 214.038	Volume: 264
Hydrophobic surface: 373.239	Hydrophilic surface: 141.734

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs01802626
IBS-ZINC02206452