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PUBCHEM-ZINC05434449

 MMsINC code: MMs03268929
Type: Neutral
Formula: C9H19N5O2
SMILES:   O=C(NC)C(NC(=O)C)CCCN=C(N)N
InChI:   InChI=1/C9H19N5O2/c1-6(15)14-7(8(16)12-2)4-3-5-13-9(10)11/h7H,3-5H2,1-2H3,(H,12,16)(H,14,15)(H4,10,11,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=11.5658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.284 g/mol  logS: -0.66712  SlogP: -1.7093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896094  Sterimol/B1: 1.969  Sterimol/B2: 3.19285  Sterimol/B3: 3.2787
  Sterimol/B4: 7.60911  Sterimol/L: 14.4917 
 
 Surface and Volume Properties
  Accessible surface: 481.876  Positive charged surface: 380.998  Negative charged surface: 100.878  Volume: 223.375
  Hydrophobic surface: 257.315  Hydrophilic surface: 224.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03268930
PUBCHEM-ZINC05434449