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PUBCHEM-ZINC04543946

 MMsINC code: MMs03131628
Type: Neutral
Formula: C10H13N5O4
SMILES:   O1C(n2c3N=C(NC(=O)c3nc2)N)C(O)CC1CO
InChI:   InChI=1/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: -1.06997  SlogP: -1.6911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695965  Sterimol/B1: 2.88671  Sterimol/B2: 3.28507  Sterimol/B3: 3.34523
  Sterimol/B4: 5.80107  Sterimol/L: 13.6201 
 
 Surface and Volume Properties
  Accessible surface: 451.642  Positive charged surface: 332.173  Negative charged surface: 119.469  Volume: 222
  Hydrophobic surface: 166.015  Hydrophilic surface: 285.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.