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PUBCHEM-ZINC06360455

 MMsINC code: MMs03686159
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)=-59.9783 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: 0.0724112  Sterimol/B1: 2.98739  Sterimol/B2: 3.20775  Sterimol/B3: 3.43235
  Sterimol/B4: 4.32265  Sterimol/L: 13.6457 
 
 Surface and Volume Properties
  Accessible surface: 420.805  Positive charged surface: 322.106  Negative charged surface: 98.6993  Volume: 190
  Hydrophobic surface: 112.407  Hydrophilic surface: 308.398
 
 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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Parent related molecule:


MMs03686158
PUBCHEM-ZINC06360455