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APOLLO-ZINC02529846

MMsINC code: MMs00052956

Type: Ionized
Formula: C9H18N4+2
SMILES:   [NH2+]1CCN(CC1)CCn1cc[nH+]c1
InChI:   InChI=1/C9H16N4/c1-4-12(5-2-10-1)7-8-13-6-3-11-9-13/h3,6,9-10H,1-2,4-5,7-8H2/p+2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.271 g/mol  logS: 0.352  SlogP: -1.5524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067613  Sterimol/B1: 2.97471  Sterimol/B2: 3.01626  Sterimol/B3: 3.23263
  Sterimol/B4: 4.38971  Sterimol/L: 13.351 
 
 Surface and Volume Properties
  Accessible surface: 416.78  Positive charged surface: 411.693  Negative charged surface: 5.08706  Volume: 196.875
  Hydrophobic surface: 250.73  Hydrophilic surface: 166.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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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MMs00052953
APOLLO-ZINC02529846