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NCID-ZINC05086465

 MMsINC code: MMs02439452
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(C(O)C(O)C1CO)c1nn(c2c1ncnc2N)C
InChI:   InChI=1/C11H15N5O4/c1-16-7-5(13-3-14-11(7)12)6(15-16)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H2,12,13,14)/t4-,8+,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=88.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -0.27575  SlogP: -1.4458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114844  Sterimol/B1: 2.29216  Sterimol/B2: 4.08136  Sterimol/B3: 4.27625
  Sterimol/B4: 7.63401  Sterimol/L: 13.8858 
 
 Surface and Volume Properties
  Accessible surface: 487.192  Positive charged surface: 388.075  Negative charged surface: 99.1169  Volume: 239.125
  Hydrophobic surface: 215.355  Hydrophilic surface: 271.837
 
 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.