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NCID-ZINC05810859

 MMsINC code: MMs02500369
Type: Neutral
Formula: C6H12N4O2
SMILES:   OCCNC(NCCO)=NC#N
InChI:   InChI=1/C6H12N4O2/c7-5-10-6(8-1-3-11)9-2-4-12/h11-12H,1-4H2,(H2,8,9,10)

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Potential Energy
Epot(MMFF94)=-2.78914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.188 g/mol  logS: 0.27265  SlogP: -2.01272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631819  Sterimol/B1: 2.63327  Sterimol/B2: 2.89672  Sterimol/B3: 4.25217
  Sterimol/B4: 5.24751  Sterimol/L: 11.7424 
 
 Surface and Volume Properties
  Accessible surface: 393.465  Positive charged surface: 302.761  Negative charged surface: 90.7039  Volume: 164.125
  Hydrophobic surface: 168.034  Hydrophilic surface: 225.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.