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PUBCHEM-ZINC04771586

 MMsINC code: MMs03168543
Type: Neutral
Formula: C14H13N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2-c3n(ccn3)C=Nc12)C#N
InChI:   InChI=1/C14H13N5O4/c15-3-7-4-19(14-11(22)10(21)8(5-20)23-14)13-9(7)12-16-1-2-18(12)6-17-13/h1-2,4,6,8,10-11,14,20-22H,5H2/t8-,10+,11+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=125.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.289 g/mol  logS: -1.6895  SlogP: -0.548216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479713  Sterimol/B1: 3.00294  Sterimol/B2: 3.6573  Sterimol/B3: 5.45191
  Sterimol/B4: 5.58031  Sterimol/L: 14.6908 
 
 Surface and Volume Properties
  Accessible surface: 519.769  Positive charged surface: 347.103  Negative charged surface: 172.666  Volume: 269.75
  Hydrophobic surface: 217.593  Hydrophilic surface: 302.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03168544
PUBCHEM-ZINC04771586