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PUBCHEM-ZINC05502740

 MMsINC code: MMs03289725
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(C(O)C(O)C1CO)c1[nH]nc2c1ncnc2NC
InChI:   InChI=1/C11H15N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,15,16)(H,12,13,14)/t4-,8+,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=93.0353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -0.45732  SlogP: -1.3559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446918  Sterimol/B1: 3.00934  Sterimol/B2: 3.21539  Sterimol/B3: 3.57178
  Sterimol/B4: 5.0832  Sterimol/L: 15.1119 
 
 Surface and Volume Properties
  Accessible surface: 491.813  Positive charged surface: 397.6  Negative charged surface: 94.2128  Volume: 243.25
  Hydrophobic surface: 208.251  Hydrophilic surface: 283.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.