MMsINC Database Search


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MMsINC code: MMs00727287

Type: Neutral
Formula: C₁₀H₁₉N₃O₂

SMILES:

O=C1NCCNC1CC(=O)NCCCC

InChI:

InChI=1/C10H19N3O2/c1-2-3-4-12-9(14)7-8-10(15)13-6-5-11-8/h8,11H,2-7H2,1H3,(H,12,14)(H,13,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3366 kcal/mol

Physical Properties
Molecular Weight: 213.281 g/mol	logS: -0.77758	SlogP: -0.6192	Reactive groups: 0

Topological Properties
Globularity: 0.0358172	Sterimol/B1: 2.75285	Sterimol/B2: 3.41846	Sterimol/B3: 3.97601
Sterimol/B4: 4.15401	Sterimol/L: 16.0455

Surface and Volume Properties
Accessible surface: 462.727	Positive charged surface: 368.473	Negative charged surface: 94.2547	Volume: 215.875
Hydrophobic surface: 307.134	Hydrophilic surface: 155.593

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.