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PUBCHEM-ZINC05975104

 MMsINC code: MMs03470771
Type: Neutral
Formula: C12H16N4O3
SMILES:   O=C1N=C(Nc2n(ccc12)C1CC(C1)(CO)CO)N
InChI:   InChI=1/C12H16N4O3/c13-11-14-9-8(10(19)15-11)1-2-16(9)7-3-12(4-7,5-17)6-18/h1-2,7,17-18H,3-6H2,(H3,13,14,15,19)

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Potential Energy
Epot(MMFF94)=64.8848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.285 g/mol  logS: -0.88534  SlogP: -0.2301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116602  Sterimol/B1: 2.55836  Sterimol/B2: 3.04159  Sterimol/B3: 4.01817
  Sterimol/B4: 6.55244  Sterimol/L: 13.3484 
 
 Surface and Volume Properties
  Accessible surface: 458.449  Positive charged surface: 254.199  Negative charged surface: 119.805  Volume: 236.5
  Hydrophobic surface: 205.742  Hydrophilic surface: 252.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.