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PUBCHEM-ZINC05924968

 MMsINC code: MMs03445890
Type: Neutral
Formula: C8H15N5O
SMILES:   O(C)c1nc(nc(n1)N)NC(CC)C
InChI:   InChI=1/C8H15N5O/c1-4-5(2)10-7-11-6(9)12-8(13-7)14-3/h5H,4H2,1-3H3,(H3,9,10,11,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-63.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.242 g/mol  logS: -2.67933  SlogP: 0.6728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109131  Sterimol/B1: 2.18411  Sterimol/B2: 2.34816  Sterimol/B3: 5.03779
  Sterimol/B4: 5.7843  Sterimol/L: 12.7689 
 
 Surface and Volume Properties
  Accessible surface: 429.271  Positive charged surface: 341.706  Negative charged surface: 87.5645  Volume: 194.5
  Hydrophobic surface: 235.524  Hydrophilic surface: 193.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.