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PUBCHEM-ZINC05117039

 MMsINC code: MMs03204662
Type: Neutral
Formula: C11H14N4O4
SMILES:   O1C(CO)C(O)CC1n1c2NC(=NC(=O)c2cc1)N
InChI:   InChI=1/C11H14N4O4/c12-11-13-9-5(10(18)14-11)1-2-15(9)8-3-6(17)7(4-16)19-8/h1-2,6-8,16-17H,3-4H2,(H3,12,13,14,18)/t6-,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=38.5941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -0.75605  SlogP: -0.8953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841302  Sterimol/B1: 2.5107  Sterimol/B2: 2.96702  Sterimol/B3: 3.97676
  Sterimol/B4: 6.50879  Sterimol/L: 13.5673 
 
 Surface and Volume Properties
  Accessible surface: 464.157  Positive charged surface: 306.743  Negative charged surface: 157.414  Volume: 230.75
  Hydrophobic surface: 179.437  Hydrophilic surface: 284.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.