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NCID-ZINC01615463

 MMsINC code: MMs02265120
Type: Neutral
Formula: C6H15N5O2
SMILES:   O=[N+]([O-])NC(NCCCN(C)C)=N
InChI:   InChI=1/C6H15N5O2/c1-10(2)5-3-4-8-6(7)9-11(12)13/h3-5H2,1-2H3,(H3,7,8,9)

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Potential Energy
Epot(MMFF94)=-14.3004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.219 g/mol  logS: -0.77738  SlogP: -0.75623  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0373711  Sterimol/B1: 2.88349  Sterimol/B2: 2.99688  Sterimol/B3: 3.1061
  Sterimol/B4: 3.59999  Sterimol/L: 14.8713 
 
 Surface and Volume Properties
  Accessible surface: 408.428  Positive charged surface: 297.467  Negative charged surface: 110.961  Volume: 177.25
  Hydrophobic surface: 224.565  Hydrophilic surface: 183.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02265121
NCID-ZINC01615463