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PUBCHEM-ZINC00901346

 MMsINC code: MMs02742266
Type: Neutral
Formula: C9H10N4O4
SMILES:   O=C1NC(=O)NC=2NCC(=NC1=2)C(=O)C(O)C
InChI:   InChI=1/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,14H,2H2,1H3,(H3,10,12,13,16,17)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.203 g/mol  logS: -1.63128  SlogP: -2.011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449397  Sterimol/B1: 2.32596  Sterimol/B2: 3.14987  Sterimol/B3: 3.501
  Sterimol/B4: 5.74714  Sterimol/L: 12.9519 
 
 Surface and Volume Properties
  Accessible surface: 413.98  Positive charged surface: 270.524  Negative charged surface: 143.456  Volume: 195.375
  Hydrophobic surface: 102.778  Hydrophilic surface: 311.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.