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IBS-ZINC04777045

 MMsINC code: MMs01892666
Type: Neutral
Formula: C6H13N3O
SMILES:   O1CCCC1CNC(N)=N
InChI:   InChI=1/C6H13N3O/c7-6(8)9-4-5-2-1-3-10-5/h5H,1-4H2,(H4,7,8,9)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-17.9254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.19 g/mol  logS: -0.6061  SlogP: -0.35153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067828  Sterimol/B1: 2.54785  Sterimol/B2: 2.9652  Sterimol/B3: 3.2066
  Sterimol/B4: 3.60116  Sterimol/L: 11.4337 
 
 Surface and Volume Properties
  Accessible surface: 347.011  Positive charged surface: 276.942  Negative charged surface: 70.0681  Volume: 144.75
  Hydrophobic surface: 191.571  Hydrophilic surface: 155.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01892667
IBS-ZINC04777045