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IBS-ZINC01822216

 MMsINC code: MMs01777349
Type: Neutral
Formula: C5H11N3O
SMILES:   OCCNC=1NCCN=1
InChI:   InChI=1/C5H11N3O/c9-4-3-8-5-6-1-2-7-5/h9H,1-4H2,(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.27596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.163 g/mol  logS: 0.3546  SlogP: -1.4725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593132  Sterimol/B1: 2.62423  Sterimol/B2: 2.68056  Sterimol/B3: 2.86235
  Sterimol/B4: 3.55175  Sterimol/L: 10.5797 
 
 Surface and Volume Properties
  Accessible surface: 331.828  Positive charged surface: 295.588  Negative charged surface: 36.2399  Volume: 128.875
  Hydrophobic surface: 188.874  Hydrophilic surface: 142.954
 
 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: no related molecules available.