MMsINC Database Search


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MMsINC code: MMs02234335

Type: Neutral
Formula: C₁₁H₁₈N₄O₅

SMILES:

OC(=O)CNC(=O)CNC(=O)C1N(CCC1)C(=O)CN

InChI:

InChI=1/C11H18N4O5/c12-4-9(17)15-3-1-2-7(15)11(20)14-5-8(16)13-6-10(18)19/h7H,1-6,12H2,(H,13,16)(H,14,20)(H,18,19)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1276 kcal/mol

Physical Properties
Molecular Weight: 286.288 g/mol	logS: -0.24184	SlogP: -2.7469	Reactive groups: 0

Topological Properties
Globularity: 0.0358297	Sterimol/B1: 2.40538	Sterimol/B2: 2.48816	Sterimol/B3: 4.22204
Sterimol/B4: 7.14203	Sterimol/L: 17.1881

Surface and Volume Properties
Accessible surface: 530.076	Positive charged surface: 383.571	Negative charged surface: 146.505	Volume: 253.25
Hydrophobic surface: 245.099	Hydrophilic surface: 284.977

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