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PUBCHEM-ZINC05973830

 MMsINC code: MMs03469388
Type: Neutral
Formula: C11H15N5O4
SMILES:   O=C1N=C(Nc2n(cc(c12)C(=O)N)CC(O)CCO)N
InChI:   InChI=1/C11H15N5O4/c12-8(19)6-4-16(3-5(18)1-2-17)9-7(6)10(20)15-11(13)14-9/h4-5,17-18H,1-3H2,(H2,12,19)(H3,13,14,15,20)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=12.8407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -0.83596  SlogP: -1.5229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643923  Sterimol/B1: 2.78246  Sterimol/B2: 3.35195  Sterimol/B3: 3.76788
  Sterimol/B4: 7.80241  Sterimol/L: 13.9646 
 
 Surface and Volume Properties
  Accessible surface: 484.544  Positive charged surface: 331.254  Negative charged surface: 153.29  Volume: 244.875
  Hydrophobic surface: 139.94  Hydrophilic surface: 344.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.