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NCID-ZINC05202868

 MMsINC code: MMs02448444
Type: Neutral
Formula: C11H12N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=Cn3nnnc3-c2cc1
InChI:   InChI=1/C11H12N6O4/c18-3-6-7(19)8(20)11(21-6)16-2-1-5-9(16)12-4-17-10(5)13-14-15-17/h1-2,4,6-8,11,18-20H,3H2/t6-,7+,8-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=131.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.255 g/mol  logS: -0.68493  SlogP: -1.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680622  Sterimol/B1: 2.46249  Sterimol/B2: 2.92568  Sterimol/B3: 3.78583
  Sterimol/B4: 6.06766  Sterimol/L: 14.0464 
 
 Surface and Volume Properties
  Accessible surface: 463.879  Positive charged surface: 272.712  Negative charged surface: 157.272  Volume: 237.25
  Hydrophobic surface: 220.996  Hydrophilic surface: 242.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.