MMsINC Database Search


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MMsINC code: MMs00482943

Type: Neutral
Formula: C₁₅H₁₈N₄O₄

SMILES:

OC(=O)CNC(=O)CNC(=O)C(N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H18N4O4/c16-11(15(23)19-7-13(20)18-8-14(21)22)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17H,5,7-8,16H2,(H,18,20)(H,19,23)(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9667 kcal/mol

Physical Properties
Molecular Weight: 318.333 g/mol	logS: -1.74215	SlogP: -0.64533	Reactive groups: 0

Topological Properties
Globularity: 0.0164289	Sterimol/B1: 2.41819	Sterimol/B2: 2.79174	Sterimol/B3: 3.56922
Sterimol/B4: 5.90514	Sterimol/L: 20.1539

Surface and Volume Properties
Accessible surface: 576.15	Positive charged surface: 357.35	Negative charged surface: 216.004	Volume: 290.625
Hydrophobic surface: 288.659	Hydrophilic surface: 287.491

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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: no related molecules available.