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PUBCHEM-ZINC06442657

 MMsINC code: MMs03732656
Type: Ionized
Formula: C8H10N5O4-
SMILES:   O=C1N(C)C(=NC(N)=C1N=O)NC(C(=O)[O-])C
InChI:   InChI=1/C8H11N5O4/c1-3(7(15)16)10-8-11-5(9)4(12-17)6(14)13(8)2/h3H,9H2,1-2H3,(H,10,11)(H,15,16)/p-1/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=23.8266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.199 g/mol  logS: -1.52442  SlogP: -2.5634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687233  Sterimol/B1: 2.31185  Sterimol/B2: 3.01812  Sterimol/B3: 3.71612
  Sterimol/B4: 6.39909  Sterimol/L: 12.8868 
 
 Surface and Volume Properties
  Accessible surface: 411.358  Positive charged surface: 232.217  Negative charged surface: 179.14  Volume: 196.75
  Hydrophobic surface: 187.201  Hydrophilic surface: 224.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03732655
PUBCHEM-ZINC06442657