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ACROSORGANICS-ZINC02579065

 MMsINC code: MMs00014757
Type: Ionized
Formula: C7H17N4O2+
SMILES:   O(C(=O)C(N)CCCNC(=[NH2+])N)C
InChI:   InChI=1/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-47.4466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.239 g/mol  logS: -0.38976  SlogP: -3.0697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294492  Sterimol/B1: 2.49832  Sterimol/B2: 2.54629  Sterimol/B3: 2.83669
  Sterimol/B4: 5.80327  Sterimol/L: 14.486 
 
 Surface and Volume Properties
  Accessible surface: 436.172  Positive charged surface: 369.195  Negative charged surface: 66.9771  Volume: 188.5
  Hydrophobic surface: 194.812  Hydrophilic surface: 241.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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: 1
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Parent related molecule:


MMs00014756
ACROSORGANICS-ZINC02579065