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PUBCHEM-ZINC05114094

 MMsINC code: MMs03202180
Type: Neutral
Formula: C9H15N5O4
SMILES:   O=C1N=C(NC=2NCC(NC1=2)C(O)C(O)CO)N
InChI:   InChI=1/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3-,4+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=82.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.25 g/mol  logS: -0.10922  SlogP: -4.1245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165998  Sterimol/B1: 2.16332  Sterimol/B2: 3.25236  Sterimol/B3: 3.79528
  Sterimol/B4: 6.41231  Sterimol/L: 12.6081 
 
 Surface and Volume Properties
  Accessible surface: 434.291  Positive charged surface: 331.967  Negative charged surface: 102.324  Volume: 216.25
  Hydrophobic surface: 111.384  Hydrophilic surface: 322.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.