MMsINC Database Search


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MMsINC code: MMs03384802

Type: Neutral
Formula: C₁₀H₁₉N₃O₄

SMILES:

OC(=O)C(NC(=O)CNC(=O)CN)CCCC

InChI:

InChI=1/C10H19N3O4/c1-2-3-4-7(10(16)17)13-9(15)6-12-8(14)5-11/h7H,2-6,11H2,1H3,(H,12,14)(H,13,15)(H,16,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8037 kcal/mol

Physical Properties
Molecular Weight: 245.279 g/mol	logS: -1.1823	SlogP: -1.1791	Reactive groups: 0

Topological Properties
Globularity: 0.0446224	Sterimol/B1: 2.04897	Sterimol/B2: 2.67168	Sterimol/B3: 3.40134
Sterimol/B4: 8.65638	Sterimol/L: 15.6136

Surface and Volume Properties
Accessible surface: 506.032	Positive charged surface: 367.515	Negative charged surface: 138.517	Volume: 233
Hydrophobic surface: 238.107	Hydrophilic surface: 267.925

Pharmacophoric Properties
Hydrogen bond donors: 5	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.