MMsINC Database Search


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MMsINC code: MMs03426811

Type: Neutral
Formula: C₁₃H₁₈N₄O₄

SMILES:

OC(=O)C1N(CCC1)C(=O)C(NC(=O)C)Cc1[nH]cnc1

InChI:

InChI=1/C13H18N4O4/c1-8(18)16-10(5-9-6-14-7-15-9)12(19)17-4-2-3-11(17)13(20)21/h6-7,10-11H,2-5H2,1H3,(H,14,15)(H,16,18)(H,20,21)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9079 kcal/mol

Physical Properties
Molecular Weight: 294.311 g/mol	logS: -0.97178	SlogP: -0.46753	Reactive groups: 0

Topological Properties
Globularity: 0.0718302	Sterimol/B1: 2.36101	Sterimol/B2: 2.99232	Sterimol/B3: 3.17421
Sterimol/B4: 7.88253	Sterimol/L: 13.6674

Surface and Volume Properties
Accessible surface: 504.165	Positive charged surface: 370.751	Negative charged surface: 133.414	Volume: 267.375
Hydrophobic surface: 332.353	Hydrophilic surface: 171.812

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