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PUBCHEM-ZINC05720724

 MMsINC code: MMs03358378
Type: Neutral
Formula: C16H22N4O3
SMILES:   OC(C(Nc1nc(nc2c1cccc2)CCN(C)C)C(O)=O)C
InChI:   InChI=1/C16H22N4O3/c1-10(21)14(16(22)23)19-15-11-6-4-5-7-12(11)17-13(18-15)8-9-20(2)3/h4-7,10,14,21H,8-9H2,1-3H3,(H,22,23)(H,17,18,19)/t10-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.377 g/mol  logS: -2.12739  SlogP: 0.97977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937569  Sterimol/B1: 2.39216  Sterimol/B2: 3.75775  Sterimol/B3: 4.48252
  Sterimol/B4: 9.05539  Sterimol/L: 13.9174 
 
 Surface and Volume Properties
  Accessible surface: 561.008  Positive charged surface: 400.175  Negative charged surface: 156.81  Volume: 305.5
  Hydrophobic surface: 392.449  Hydrophilic surface: 168.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.