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PUBCHEM-ZINC05479515

 MMsINC code: MMs03281141
Type: Neutral
Formula: C12H13N3O2
SMILES:   O(C(=O)c1ncn(Cc2ccccc2)c1N)C
InChI:   InChI=1/C12H13N3O2/c1-17-12(16)10-11(13)15(8-14-10)7-9-5-3-2-4-6-9/h2-6,8H,7,13H2,1H3

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Potential Energy
Epot(MMFF94)=62.8577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -2.2178  SlogP: 1.5666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124672  Sterimol/B1: 2.54909  Sterimol/B2: 4.01228  Sterimol/B3: 4.71897
  Sterimol/B4: 4.84412  Sterimol/L: 13.8895 
 
 Surface and Volume Properties
  Accessible surface: 450.611  Positive charged surface: 306.267  Negative charged surface: 144.343  Volume: 221.375
  Hydrophobic surface: 347.818  Hydrophilic surface: 102.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.