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NCID-ZINC05340659

 MMsINC code: MMs02453170
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CN(N)C(=N)c2cc1
InChI:   InChI=1/C11H15N5O4/c12-9-5-1-2-15(10(5)14-4-16(9)13)11-8(19)7(18)6(3-17)20-11/h1-2,4,6-8,11-12,17-19H,3,13H2/b12-9-/t6-,7+,8+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=129.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -0.4815  SlogP: -1.63043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888728  Sterimol/B1: 3.1954  Sterimol/B2: 3.2179  Sterimol/B3: 4.586
  Sterimol/B4: 5.3486  Sterimol/L: 14.2915 
 
 Surface and Volume Properties
  Accessible surface: 477.766  Positive charged surface: 339.171  Negative charged surface: 138.595  Volume: 242.375
  Hydrophobic surface: 187.283  Hydrophilic surface: 290.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.