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ENAMINE-ZINC03394329

 MMsINC code: MMs01415773
Type: Ionized
Formula: C8H15N4O4-
SMILES:   O=C([O-])C(NC(=O)N)CCCCNC(=O)N
InChI:   InChI=1/C8H16N4O4/c9-7(15)11-4-2-1-3-5(6(13)14)12-8(10)16/h5H,1-4H2,(H,13,14)(H3,9,11,15)(H3,10,12,16)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-47.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.232 g/mol  logS: -0.6917  SlogP: -2.3882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072493  Sterimol/B1: 2.87633  Sterimol/B2: 3.72278  Sterimol/B3: 4.83803
  Sterimol/B4: 4.92292  Sterimol/L: 13.303 
 
 Surface and Volume Properties
  Accessible surface: 457.381  Positive charged surface: 304.113  Negative charged surface: 153.268  Volume: 207.625
  Hydrophobic surface: 125.619  Hydrophilic surface: 331.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01415772
ENAMINE-ZINC03394329