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PUBCHEM-ZINC03954192

 MMsINC code: MMs03085128
Type: Neutral
Formula: C7H9N3O2
SMILES:   OC(=O)C(N)Cc1ncccn1
InChI:   InChI=1/C7H9N3O2/c8-5(7(11)12)4-6-9-2-1-3-10-6/h1-3,5H,4,8H2,(H,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=28.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.168 g/mol  logS: 0.15821  SlogP: -0.56903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721758  Sterimol/B1: 2.74365  Sterimol/B2: 3.19205  Sterimol/B3: 3.56218
  Sterimol/B4: 3.65195  Sterimol/L: 11.7132 
 
 Surface and Volume Properties
  Accessible surface: 348.164  Positive charged surface: 243.668  Negative charged surface: 104.496  Volume: 151.25
  Hydrophobic surface: 186.311  Hydrophilic surface: 161.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.