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NCID-ZINC04878123

 MMsINC code: MMs02411518
Type: Neutral
Formula: C12H12N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1N=CNC2=O)C#N
InChI:   InChI=1/C12H12N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,3H2,(H,14,15,20)/t6-,8+,9-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=70.3934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.251 g/mol  logS: -0.65174  SlogP: -1.53002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867006  Sterimol/B1: 3.45405  Sterimol/B2: 3.58374  Sterimol/B3: 4.59323
  Sterimol/B4: 5.95307  Sterimol/L: 13.2239 
 
 Surface and Volume Properties
  Accessible surface: 485.156  Positive charged surface: 321.331  Negative charged surface: 163.826  Volume: 242.875
  Hydrophobic surface: 143.517  Hydrophilic surface: 341.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.