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PUBCHEM-ZINC06584870

 MMsINC code: MMs03809557
Type: Neutral
Formula: C11H12N4O4
SMILES:   O1C(CO)C(O)C(=O)C1n1c2c(nc1)c(ncc2)N
InChI:   InChI=1/C11H12N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8,11,16-17H,3H2,(H2,12,13)/t6-,8-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=66.8442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.241 g/mol  logS: -0.57107  SlogP: -1.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617415  Sterimol/B1: 2.42321  Sterimol/B2: 2.67258  Sterimol/B3: 3.95743
  Sterimol/B4: 5.26642  Sterimol/L: 13.7527 
 
 Surface and Volume Properties
  Accessible surface: 455.757  Positive charged surface: 330.437  Negative charged surface: 125.32  Volume: 224.25
  Hydrophobic surface: 203.189  Hydrophilic surface: 252.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.