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PUBCHEM-ZINC05498655

 MMsINC code: MMs03287540
Type: Neutral
Formula: C13H17N5O3
SMILES:   O1C(CO)C(OCC=C)CC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C13H17N5O3/c1-2-3-20-8-4-10(21-9(8)5-19)18-7-17-11-12(14)15-6-16-13(11)18/h2,6-10,19H,1,3-5H2,(H2,14,15,16)/t8-,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.311 g/mol  logS: -2.2084  SlogP: 0.355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767994  Sterimol/B1: 2.54619  Sterimol/B2: 3.03724  Sterimol/B3: 4.69791
  Sterimol/B4: 7.08429  Sterimol/L: 16.3861 
 
 Surface and Volume Properties
  Accessible surface: 526.949  Positive charged surface: 393.25  Negative charged surface: 133.699  Volume: 265.75
  Hydrophobic surface: 246.135  Hydrophilic surface: 280.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.