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PUBCHEM-ZINC05829050

 MMsINC code: MMs03404327
Type: Neutral
Formula: C9H18N4O4
SMILES:   OC(=O)C(NCCC(O)=O)CCCN=C(N)N
InChI:   InChI=1/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.6262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.267 g/mol  logS: 0.04484  SlogP: -1.4425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773856  Sterimol/B1: 2.56193  Sterimol/B2: 3.76645  Sterimol/B3: 5.34322
  Sterimol/B4: 5.66596  Sterimol/L: 13.7232 
 
 Surface and Volume Properties
  Accessible surface: 499.027  Positive charged surface: 361.136  Negative charged surface: 137.892  Volume: 224
  Hydrophobic surface: 156.426  Hydrophilic surface: 342.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: no related molecules available.