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NCID-ZINC04633012

 MMsINC code: MMs02392306
Type: Neutral
Formula: C9H9N5O4
SMILES:   O=C1N(C=2N=C(NC(=O)C=2N=C1C(O)=O)N)CC
InChI:   InChI=1/C9H9N5O4/c1-2-14-5-3(6(15)13-9(10)12-5)11-4(7(14)16)8(17)18/h2H2,1H3,(H,17,18)(H3,10,12,13,15)

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Potential Energy
Epot(MMFF94)=30.4262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.202 g/mol  logS: -1.99871  SlogP: -2.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480346  Sterimol/B1: 2.08771  Sterimol/B2: 2.49514  Sterimol/B3: 3.43524
  Sterimol/B4: 8.39453  Sterimol/L: 12.2814 
 
 Surface and Volume Properties
  Accessible surface: 417.448  Positive charged surface: 274.337  Negative charged surface: 143.112  Volume: 200
  Hydrophobic surface: 95.0927  Hydrophilic surface: 322.3553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02392307
NCID-ZINC04633012