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PUBCHEM-ZINC00040151

 MMsINC code: MMs02628719
Type: Neutral
Formula: C10H13N5O3
SMILES:   O1C(C)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6+,7+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.246 g/mol  logS: -1.49243  SlogP: -0.8569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626909  Sterimol/B1: 2.31886  Sterimol/B2: 2.84374  Sterimol/B3: 3.70915
  Sterimol/B4: 5.75717  Sterimol/L: 12.8747 
 
 Surface and Volume Properties
  Accessible surface: 437.241  Positive charged surface: 328.376  Negative charged surface: 108.866  Volume: 216.25
  Hydrophobic surface: 163.579  Hydrophilic surface: 273.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02628720
PUBCHEM-ZINC00040151