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PUBCHEM-ZINC05161657

 MMsINC code: MMs03217108
Type: Neutral
Formula: C12H16N4O3
SMILES:   OC1C(O)C(n2c3ncnc(N)c3cc2)CC1CO
InChI:   InChI=1/C12H16N4O3/c13-11-7-1-2-16(12(7)15-5-14-11)8-3-6(4-17)9(18)10(8)19/h1-2,5-6,8-10,17-19H,3-4H2,(H2,13,14,15)/t6-,8-,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=56.2043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.285 g/mol  logS: -1.56017  SlogP: -0.6159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111313  Sterimol/B1: 2.34381  Sterimol/B2: 3.01445  Sterimol/B3: 4.40216
  Sterimol/B4: 5.73073  Sterimol/L: 14.6613 
 
 Surface and Volume Properties
  Accessible surface: 470.607  Positive charged surface: 344.562  Negative charged surface: 121.032  Volume: 240.875
  Hydrophobic surface: 200.096  Hydrophilic surface: 270.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.