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PUBCHEM-ZINC05828681

 MMsINC code: MMs03404107
Type: Neutral
Formula: C9H21N3O4
SMILES:   O1C(CO)C(O)C(O)C(N)C1NCCCN
InChI:   InChI=1/C9H21N3O4/c10-2-1-3-12-9-6(11)8(15)7(14)5(4-13)16-9/h5-9,12-15H,1-4,10-11H2/t5-,6-,7+,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.284 g/mol  logS: 1.49344  SlogP: -3.3089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866558  Sterimol/B1: 2.87283  Sterimol/B2: 3.82303  Sterimol/B3: 4.90376
  Sterimol/B4: 5.59844  Sterimol/L: 13.486 
 
 Surface and Volume Properties
  Accessible surface: 469.063  Positive charged surface: 387.117  Negative charged surface: 81.9463  Volume: 224.25
  Hydrophobic surface: 206.871  Hydrophilic surface: 262.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03404108
PUBCHEM-ZINC05828681