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PUBCHEM-ZINC05502661

 MMsINC code: MMs03289653
Type: Neutral
Formula: C12H16N4O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC(=O)CN(C)C(=O)c2nc1
InChI:   InChI=1/C12H16N4O6/c1-15-2-6(18)14-10-7(11(15)21)13-4-16(10)12-9(20)8(19)5(3-17)22-12/h4-5,8-9,12,17,19-20H,2-3H2,1H3,(H,14,18)/t5-,8+,9+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.282 g/mol  logS: -0.30295  SlogP: -2.3858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759803  Sterimol/B1: 3.44844  Sterimol/B2: 3.47993  Sterimol/B3: 3.83643
  Sterimol/B4: 4.43561  Sterimol/L: 14.9508 
 
 Surface and Volume Properties
  Accessible surface: 502.393  Positive charged surface: 372.528  Negative charged surface: 129.865  Volume: 261.5
  Hydrophobic surface: 245.676  Hydrophilic surface: 256.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03289654
PUBCHEM-ZINC05502661