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PUBCHEM-ZINC06119314

 MMsINC code: MMs03548292
Type: Neutral
Formula: C10H14N6O4
SMILES:   O1C(CO)C(O)C(N)C1n1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C10H14N6O4/c11-4-6(18)3(1-17)20-9(4)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17-18H,1,11H2,(H3,12,14,15,19)/t3-,4+,6-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.26 g/mol  logS: -0.55956  SlogP: -2.7539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861847  Sterimol/B1: 2.31079  Sterimol/B2: 3.18445  Sterimol/B3: 4.11544
  Sterimol/B4: 6.43891  Sterimol/L: 13.4327 
 
 Surface and Volume Properties
  Accessible surface: 472.697  Positive charged surface: 343.546  Negative charged surface: 129.151  Volume: 233.875
  Hydrophobic surface: 137.461  Hydrophilic surface: 335.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: no related molecules available.