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PUBCHEM-ZINC06523637

 MMsINC code: MMs03781728
Type: Neutral
Formula: C11H16N4O5
SMILES:   O1CC(O)C(O)C2NC3=C(N=C(OC)N(C)C3=O)NC12
InChI:   InChI=1/C11H16N4O5/c1-15-10(18)6-8(14-11(15)19-2)13-9-5(12-6)7(17)4(16)3-20-9/h4-5,7,9,12-13,16-17H,3H2,1-2H3/t4-,5-,7-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.272 g/mol  logS: -0.50759  SlogP: -2.7306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118906  Sterimol/B1: 3.1246  Sterimol/B2: 3.19333  Sterimol/B3: 4.59052
  Sterimol/B4: 6.10623  Sterimol/L: 12.3015 
 
 Surface and Volume Properties
  Accessible surface: 470.206  Positive charged surface: 407.537  Negative charged surface: 62.669  Volume: 240
  Hydrophobic surface: 281.64  Hydrophilic surface: 188.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.