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PUBCHEM-ZINC05413083

 MMsINC code: MMs03261151
Type: Neutral
Formula: C9H11N5O4
SMILES:   O=C1N=C(NC=2NCC(=NC1=2)C(=O)C(O)CO)N
InChI:   InChI=1/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,15-16H,1-2H2,(H4,10,11,13,14,18)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=63.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.218 g/mol  logS: -1.30229  SlogP: -3.4335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359945  Sterimol/B1: 2.40998  Sterimol/B2: 2.57448  Sterimol/B3: 3.39551
  Sterimol/B4: 6.5919  Sterimol/L: 13.1911 
 
 Surface and Volume Properties
  Accessible surface: 433.63  Positive charged surface: 305.168  Negative charged surface: 128.462  Volume: 206.375
  Hydrophobic surface: 87.2461  Hydrophilic surface: 346.3839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.