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PUBCHEM-ZINC06591320

 MMsINC code: MMs03810340
Type: Neutral
Formula: C8H12N4O3
SMILES:   O=C1N=C(N)C=CN1C(CCO)C(=O)N
InChI:   InChI=1/C8H12N4O3/c9-6-1-3-12(8(15)11-6)5(2-4-13)7(10)14/h1,3,5,13H,2,4H2,(H2,10,14)(H2,9,11,15)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=23.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.209 g/mol  logS: -0.78561  SlogP: -1.4708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167628  Sterimol/B1: 2.68957  Sterimol/B2: 4.39806  Sterimol/B3: 4.73595
  Sterimol/B4: 5.19148  Sterimol/L: 11.1279 
 
 Surface and Volume Properties
  Accessible surface: 391.111  Positive charged surface: 261.128  Negative charged surface: 129.983  Volume: 185.125
  Hydrophobic surface: 128.037  Hydrophilic surface: 263.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.