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PUBCHEM-ZINC02584391

 MMsINC code: MMs02904580
Type: Neutral
Formula: C6H6N4O3
SMILES:   O=C1NC(=O)NC=2N(C)C(=O)NC1=2
InChI:   InChI=1/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)

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Potential Energy
Epot(MMFF94)=-6.05091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.139 g/mol  logS: -0.89  SlogP: -1.3501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187908  Sterimol/B1: 2.09659  Sterimol/B2: 2.51294  Sterimol/B3: 3.05645
  Sterimol/B4: 5.25552  Sterimol/L: 9.77651 
 
 Surface and Volume Properties
  Accessible surface: 328.382  Positive charged surface: 216.351  Negative charged surface: 112.031  Volume: 141
  Hydrophobic surface: 85.5285  Hydrophilic surface: 242.8535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.