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ACROSORGANICS-ZINC01529320

 MMsINC code: MMs00008840
Type: Ionized
Formula: C7H17N4O2+
SMILES:   O=C([O-])C([NH3+])CCCCNC(=[NH2+])N
InChI:   InChI=1/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-56.2498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.239 g/mol  logS: -0.41526  SlogP: -4.8195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432327  Sterimol/B1: 2.92733  Sterimol/B2: 3.00746  Sterimol/B3: 3.1097
  Sterimol/B4: 4.06931  Sterimol/L: 14.8152 
 
 Surface and Volume Properties
  Accessible surface: 419.488  Positive charged surface: 326.491  Negative charged surface: 92.9969  Volume: 186.375
  Hydrophobic surface: 131.526  Hydrophilic surface: 287.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 4
  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:


MMs00008839
ACROSORGANICS-ZINC01529320