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BACHEM-ZINC04899848

 MMsINC code: MMs00485409
Type: Neutral
Formula: C11H14N4O2
SMILES:   O=C1N2C(CCC2)C(=O)NC1Cc1nc[nH]c1
InChI:   InChI=1/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -1.11742  SlogP: -0.55843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743961  Sterimol/B1: 2.56032  Sterimol/B2: 3.2978  Sterimol/B3: 3.69457
  Sterimol/B4: 5.28935  Sterimol/L: 13.5869 
 
 Surface and Volume Properties
  Accessible surface: 430.344  Positive charged surface: 320.945  Negative charged surface: 109.398  Volume: 214.625
  Hydrophobic surface: 276.003  Hydrophilic surface: 154.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00485410
BACHEM-ZINC04899848