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PUBCHEM-ZINC06031252

 MMsINC code: MMs03503799
Type: Neutral
Formula: C11H19N5O4
SMILES:   O=C1N=C(N)N(C=2NCC(N(C1=2)C(O)C(O)CO)C)C
InChI:   InChI=1/C11H19N5O4/c1-5-3-13-8-7(9(19)14-11(12)15(8)2)16(5)10(20)6(18)4-17/h5-6,10,13,17-18,20H,3-4H2,1-2H3,(H2,12,14,19)/t5-,6-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=119.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.304 g/mol  logS: -0.34212  SlogP: -3.0925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059619  Sterimol/B1: 2.63282  Sterimol/B2: 3.27884  Sterimol/B3: 3.36889
  Sterimol/B4: 6.81338  Sterimol/L: 13.6614 
 
 Surface and Volume Properties
  Accessible surface: 463.749  Positive charged surface: 356.29  Negative charged surface: 107.459  Volume: 248.375
  Hydrophobic surface: 196.036  Hydrophilic surface: 267.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.