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PUBCHEM-ZINC02032914

 MMsINC code: MMs02859650
Type: Neutral
Formula: C9H20N4O3
SMILES:   OC(=O)CN(NC(=O)CC(N)CCCN)C
InChI:   InChI=1/C9H20N4O3/c1-13(6-9(15)16)12-8(14)5-7(11)3-2-4-10/h7H,2-6,10-11H2,1H3,(H,12,14)(H,15,16)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=54.7543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.284 g/mol  logS: 0.8  SlogP: -1.5097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482062  Sterimol/B1: 2.2022  Sterimol/B2: 2.64876  Sterimol/B3: 3.40346
  Sterimol/B4: 6.93457  Sterimol/L: 15.2663 
 
 Surface and Volume Properties
  Accessible surface: 481.972  Positive charged surface: 398.988  Negative charged surface: 82.9842  Volume: 227.125
  Hydrophobic surface: 257.743  Hydrophilic surface: 224.229
 
 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


MMs02859651
PUBCHEM-ZINC02032914