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PUBCHEM-ZINC00339488

 MMsINC code: MMs02658855
Type: Neutral
Formula: C8H9N5O2
SMILES:   O=C1NC=2N=C(NC(=O)C=2N=C1C)NC
InChI:   InChI=1/C8H9N5O2/c1-3-6(14)11-5-4(10-3)7(15)13-8(9-2)12-5/h1-2H3,(H3,9,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=19.9953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.193 g/mol  logS: -1.68302  SlogP: -1.5486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146507  Sterimol/B1: 2.37606  Sterimol/B2: 2.51202  Sterimol/B3: 4.21199
  Sterimol/B4: 4.74872  Sterimol/L: 12.7391 
 
 Surface and Volume Properties
  Accessible surface: 393.116  Positive charged surface: 284.556  Negative charged surface: 108.56  Volume: 177.5
  Hydrophobic surface: 175.842  Hydrophilic surface: 217.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.