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MMsINC code: MMs01806263

Type: Neutral
Formula: C₁₅H₁₈N₄O₄

SMILES:

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

InChI:

InChI=1/C15H18N4O4/c1-3-6-12(13(20)16-9(2)15(22)23)19-14(21)10-7-4-5-8-11(10)17-18-19/h4-5,7-9,12H,3,6H2,1-2H3,(H,16,20)(H,22,23)/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.287 kcal/mol

Physical Properties
Molecular Weight: 318.333 g/mol	logS: -3.29454	SlogP: 1.8991	Reactive groups: 0

Topological Properties
Globularity: 0.114385	Sterimol/B1: 2.25306	Sterimol/B2: 3.49636	Sterimol/B3: 4.32884
Sterimol/B4: 8.03653	Sterimol/L: 16.1145

Surface and Volume Properties
Accessible surface: 557.607	Positive charged surface: 322.112	Negative charged surface: 235.495	Volume: 293
Hydrophobic surface: 365.831	Hydrophilic surface: 191.776

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01806264
IBS-ZINC02218110