MMsINC Database Search


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MMsINC code: MMs03430129

Type: Neutral
Formula: C₁₁H₁₈N₄O₄

SMILES:

OC(=O)C(N)Cc1[nH]c(nc1)CCC(NC)C(O)=O

InChI:

InChI=1/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3973 kcal/mol

Physical Properties
Molecular Weight: 270.289 g/mol	logS: 0.30435	SlogP: -1.03076	Reactive groups: 0

Topological Properties
Globularity: 0.0423934	Sterimol/B1: 2.53133	Sterimol/B2: 2.76154	Sterimol/B3: 3.83743
Sterimol/B4: 5.96501	Sterimol/L: 15.8613

Surface and Volume Properties
Accessible surface: 521.033	Positive charged surface: 397.388	Negative charged surface: 123.645	Volume: 249
Hydrophobic surface: 242.375	Hydrophilic surface: 278.658

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	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.