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MAYBRIDGE-ZINC04323333

 MMsINC code: MMs02165889
Type: Neutral
Formula: C7H13N3O2
SMILES:   O=C1NCCCCC1N\C=N\O
InChI:   InChI=1/C7H13N3O2/c11-7-6(9-5-10-12)3-1-2-4-8-7/h5-6,12H,1-4H2,(H,8,11)(H,9,10)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=37.8472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.2 g/mol  logS: -0.40133  SlogP: -0.3378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196838  Sterimol/B1: 2.46001  Sterimol/B2: 2.9332  Sterimol/B3: 4.80681
  Sterimol/B4: 4.82306  Sterimol/L: 10.8324 
 
 Surface and Volume Properties
  Accessible surface: 362.715  Positive charged surface: 275.758  Negative charged surface: 86.9576  Volume: 162
  Hydrophobic surface: 187.887  Hydrophilic surface: 174.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.