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PUBCHEM-ZINC05116927

 MMsINC code: MMs03204582
Type: Neutral
Formula: C5H9N3O
SMILES:   OC(CN)c1[nH]cnc1
InChI:   InChI=1/C5H9N3O/c6-1-5(9)4-2-7-3-8-4/h2-3,5,9H,1,6H2,(H,7,8)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.147 g/mol  logS: 0.3956  SlogP: -0.5027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117913  Sterimol/B1: 2.42101  Sterimol/B2: 2.43454  Sterimol/B3: 3.30531
  Sterimol/B4: 4.23757  Sterimol/L: 10.2549 
 
 Surface and Volume Properties
  Accessible surface: 305.692  Positive charged surface: 246.068  Negative charged surface: 59.6239  Volume: 122.125
  Hydrophobic surface: 152.539  Hydrophilic surface: 153.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03204583
PUBCHEM-ZINC05116927