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PUBCHEM-ZINC04830794

 MMsINC code: MMs03176823
Type: Neutral
Formula: C12H17N5O4
SMILES:   O1C(C(O)CO)C(C)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H17N5O4/c1-5-8(20)12(21-9(5)6(19)2-18)17-4-16-7-10(13)14-3-15-11(7)17/h3-6,8-9,12,18-20H,2H2,1H3,(H2,13,14,15)/t5-,6-,8+,9+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.299 g/mol  logS: -1.36622  SlogP: -1.2484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106614  Sterimol/B1: 1.99509  Sterimol/B2: 2.44394  Sterimol/B3: 5.2261
  Sterimol/B4: 6.01845  Sterimol/L: 14.5523 
 
 Surface and Volume Properties
  Accessible surface: 496.137  Positive charged surface: 386.947  Negative charged surface: 109.19  Volume: 257.625
  Hydrophobic surface: 204.431  Hydrophilic surface: 291.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.