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PUBCHEM-ZINC06176212

 MMsINC code: MMs03582311
Type: Neutral
Formula: C9H20N8O
SMILES:   O=C(Nc1[nH]nnn1)C(N)CCCCNC(N)C
InChI:   InChI=1/C9H20N8O/c1-6(10)12-5-3-2-4-7(11)8(18)13-9-14-16-17-15-9/h6-7,12H,2-5,10-11H2,1H3,(H2,13,14,15,16,17,18)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=3.43447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.314 g/mol  logS: -0.1022  SlogP: -1.4699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361851  Sterimol/B1: 2.68471  Sterimol/B2: 2.95047  Sterimol/B3: 3.29553
  Sterimol/B4: 5.83055  Sterimol/L: 17.5955 
 
 Surface and Volume Properties
  Accessible surface: 518.333  Positive charged surface: 343.414  Negative charged surface: 140.788  Volume: 242.5
  Hydrophobic surface: 226.97  Hydrophilic surface: 291.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03582312
PUBCHEM-ZINC06176212