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PUBCHEM-ZINC05410713

 MMsINC code: MMs03260296
Type: Ionized
Formula: C7H17N4O3+
SMILES:   OC(CC([NH3+])C(=O)[O-])CCNC(=[NH2+])N
InChI:   InChI=1/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/p+1/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=-52.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.238 g/mol  logS: -0.01095  SlogP: -5.8487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754303  Sterimol/B1: 3.14767  Sterimol/B2: 3.35142  Sterimol/B3: 3.53429
  Sterimol/B4: 3.67516  Sterimol/L: 14.3487 
 
 Surface and Volume Properties
  Accessible surface: 428.287  Positive charged surface: 325.554  Negative charged surface: 102.733  Volume: 193.375
  Hydrophobic surface: 105.684  Hydrophilic surface: 322.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 4
  Chiral centers: 2
 
 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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MMs03260295
PUBCHEM-ZINC05410713