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PUBCHEM-ZINC05605869

 MMsINC code: MMs03322763
Type: Neutral
Formula: C10H12N4O4
SMILES:   O1C(C(O)C(O)C1CO)c1[nH]nc2c1ncnc2
InChI:   InChI=1/C10H12N4O4/c15-2-5-8(16)9(17)10(18-5)7-6-4(13-14-7)1-11-3-12-6/h1,3,5,8-10,15-17H,2H2,(H,13,14)/t5-,8+,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=98.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.23 g/mol  logS: -0.3496  SlogP: -1.3976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109174  Sterimol/B1: 2.9462  Sterimol/B2: 3.20313  Sterimol/B3: 3.60788
  Sterimol/B4: 4.69404  Sterimol/L: 13.0154 
 
 Surface and Volume Properties
  Accessible surface: 434.854  Positive charged surface: 335.344  Negative charged surface: 99.51  Volume: 209.625
  Hydrophobic surface: 174.844  Hydrophilic surface: 260.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.