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IBS-ZINC05209589

 MMsINC code: MMs01931241
Type: Neutral
Formula: C13H15N5O5
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNC(Cc1nc[nH]c1)C(O)=O
InChI:   InChI=1/C13H15N5O5/c1-17-10(19)8(11(20)18(2)13(17)23)5-15-9(12(21)22)3-7-4-14-6-16-7/h4-6,9,15H,3H2,1-2H3,(H,14,16)(H,21,22)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=25.0427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.293 g/mol  logS: -0.94726  SlogP: -1.07073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219253  Sterimol/B1: 2.60737  Sterimol/B2: 5.11191  Sterimol/B3: 5.7011
  Sterimol/B4: 6.29537  Sterimol/L: 12.8968 
 
 Surface and Volume Properties
  Accessible surface: 537.499  Positive charged surface: 396.991  Negative charged surface: 140.508  Volume: 275.125
  Hydrophobic surface: 297.556  Hydrophilic surface: 239.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.