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PUBCHEM-ZINC05389888

 MMsINC code: MMs03255612
Type: Neutral
Formula: C12H15N5O4
SMILES:   O1C(CO)C(O)CC1n1cc(c2c1ncnc2N)C(=O)N
InChI:   InChI=1/C12H15N5O4/c13-10-9-5(11(14)20)2-17(12(9)16-4-15-10)8-1-6(19)7(3-18)21-8/h2,4,6-8,18-19H,1,3H2,(H2,14,20)(H2,13,15,16)/t6-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=42.2786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -1.96187  SlogP: -1.1514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795476  Sterimol/B1: 2.95702  Sterimol/B2: 3.77243  Sterimol/B3: 4.6445
  Sterimol/B4: 6.30678  Sterimol/L: 13.6466 
 
 Surface and Volume Properties
  Accessible surface: 495.185  Positive charged surface: 363.443  Negative charged surface: 126.531  Volume: 251.875
  Hydrophobic surface: 162.847  Hydrophilic surface: 332.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.