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PUBCHEM-ZINC03869656

 MMsINC code: MMs03078753
Type: Ionized
Formula: C10H17N4O5-
SMILES:   O=C(NC(CCCNC(=[NH2+])N)C(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-63.4962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.269 g/mol  logS: -0.73922  SlogP: -5.8052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085442  Sterimol/B1: 2.95001  Sterimol/B2: 3.2556  Sterimol/B3: 5.12467
  Sterimol/B4: 6.17866  Sterimol/L: 13.0929 
 
 Surface and Volume Properties
  Accessible surface: 490.288  Positive charged surface: 320.879  Negative charged surface: 169.409  Volume: 244.125
  Hydrophobic surface: 165.544  Hydrophilic surface: 324.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 3
  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: 0
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Parent related molecule:


MMs03078752
PUBCHEM-ZINC03869656