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NCID-ZINC01656919

 MMsINC code: MMs02295173
Type: Neutral
Formula: C12H15N7O4
SMILES:   O=C1NC=Nc2n(ncc12)Cc1nnn(c1)COCC(O)CO
InChI:   InChI=1/C12H15N7O4/c20-4-9(21)5-23-7-18-2-8(16-17-18)3-19-11-10(1-15-19)12(22)14-6-13-11/h1-2,6,9,20-21H,3-5,7H2,(H,13,14,22)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=66.9803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.297 g/mol  logS: 0.05677  SlogP: -1.2138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400681  Sterimol/B1: 2.34996  Sterimol/B2: 2.75198  Sterimol/B3: 4.36128
  Sterimol/B4: 6.18305  Sterimol/L: 18.5795 
 
 Surface and Volume Properties
  Accessible surface: 571.434  Positive charged surface: 397.841  Negative charged surface: 173.593  Volume: 275.5
  Hydrophobic surface: 257.49  Hydrophilic surface: 313.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.