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NCID-ZINC04353691

 MMsINC code: MMs02383902
Type: Neutral
Formula: C8H9N5O3
SMILES:   O=C1NC=2N=C(NC(=O)C=2N=C1COC)N
InChI:   InChI=1/C8H9N5O3/c1-16-2-3-6(14)11-5-4(10-3)7(15)13-8(9)12-5/h2H2,1H3,(H4,9,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=30.4179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.192 g/mol  logS: -1.92429  SlogP: -2.1828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011915  Sterimol/B1: 2.37491  Sterimol/B2: 2.37534  Sterimol/B3: 3.3687
  Sterimol/B4: 5.73419  Sterimol/L: 13.3413 
 
 Surface and Volume Properties
  Accessible surface: 408.394  Positive charged surface: 303.058  Negative charged surface: 105.337  Volume: 182.625
  Hydrophobic surface: 138.055  Hydrophilic surface: 270.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.