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MMsINC code: MMs02265291

Type: Neutral
Formula: C₁₄H₁₄N₄O₄

SMILES:

OC(=O)C(NC(=O)c1nc2c(nc1)cccc2)CCC(=O)N

InChI:

InChI=1/C14H14N4O4/c15-12(19)6-5-10(14(21)22)18-13(20)11-7-16-8-3-1-2-4-9(8)17-11/h1-4,7,10H,5-6H2,(H2,15,19)(H,18,20)(H,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5272 kcal/mol

Physical Properties
Molecular Weight: 302.29 g/mol	logS: -1.34122	SlogP: 0.0783	Reactive groups: 0

Topological Properties
Globularity: 0.0880157	Sterimol/B1: 3.01994	Sterimol/B2: 3.87982	Sterimol/B3: 4.40452
Sterimol/B4: 5.98908	Sterimol/L: 14.6274

Surface and Volume Properties
Accessible surface: 531.908	Positive charged surface: 328.928	Negative charged surface: 202.98	Volume: 267.75
Hydrophobic surface: 263.704	Hydrophilic surface: 268.204

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02265292
NCID-ZINC01615675