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PUBCHEM-ZINC05113683

 MMsINC code: MMs03201855
Type: Neutral
Formula: C8H11N5O4
SMILES:   O=C1N=C(NC=2N(COCCO)C(=O)NC1=2)N
InChI:   InChI=1/C8H11N5O4/c9-7-11-5-4(6(15)12-7)10-8(16)13(5)3-17-2-1-14/h14H,1-3H2,(H,10,16)(H3,9,11,12,15)

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Potential Energy
Epot(MMFF94)=14.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.207 g/mol  logS: -0.73636  SlogP: -2.4084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123398  Sterimol/B1: 3.31417  Sterimol/B2: 3.38473  Sterimol/B3: 4.44706
  Sterimol/B4: 5.21657  Sterimol/L: 12.7089 
 
 Surface and Volume Properties
  Accessible surface: 427.961  Positive charged surface: 311.318  Negative charged surface: 116.644  Volume: 197.25
  Hydrophobic surface: 114.046  Hydrophilic surface: 313.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.