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CHEMBRIDGE-ZINC00099076

 MMsINC code: MMs00587848
Type: Ionized
Formula: C10H16N5O+
SMILES:   O(CC)c1ccc(NC(NC(=[NH2+])N)=N)cc1
InChI:   InChI=1/C10H15N5O/c1-2-16-8-5-3-7(4-6-8)14-10(13)15-9(11)12/h3-6H,2H2,1H3,(H6,11,12,13,14,15)/p+1

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Potential Energy
Epot(MMFF94)=-86.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.272 g/mol  logS: -2.51743  SlogP: -0.90463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201275  Sterimol/B1: 2.52905  Sterimol/B2: 2.79106  Sterimol/B3: 3.14562
  Sterimol/B4: 4.30635  Sterimol/L: 16.8968 
 
 Surface and Volume Properties
  Accessible surface: 472.254  Positive charged surface: 344.232  Negative charged surface: 128.022  Volume: 220.125
  Hydrophobic surface: 240.338  Hydrophilic surface: 231.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00587847
CHEMBRIDGE-ZINC00099076