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NCID-ZINC05640636

 MMsINC code: MMs02481860
Type: Neutral
Formula: C13H12N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2-c3n(ncn3)C=Nc12)C#N
InChI:   InChI=1/C13H12N6O4/c14-1-6-2-18(13-10(22)9(21)7(3-20)23-13)11-8(6)12-15-4-17-19(12)5-16-11/h2,4-5,7,9-10,13,20-22H,3H2/t7-,9+,10-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=140.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.277 g/mol  logS: -1.68378  SlogP: -1.15322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063593  Sterimol/B1: 3.10568  Sterimol/B2: 3.5937  Sterimol/B3: 4.79269
  Sterimol/B4: 5.55307  Sterimol/L: 14.6788 
 
 Surface and Volume Properties
  Accessible surface: 501.723  Positive charged surface: 341.013  Negative charged surface: 160.709  Volume: 265.125
  Hydrophobic surface: 167.239  Hydrophilic surface: 334.484
 
 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.