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PUBCHEM-ZINC05503761

 MMsINC code: MMs03290424
Type: Neutral
Formula: C15H18N4O4
SMILES:   O(C(=O)C1NC(c2nc[nH]c2C1)c1c([O-])c([nH+]cc1CO)C)C
InChI:   InChI=1/C15H18N4O4/c1-7-14(21)11(8(5-20)4-16-7)13-12-9(17-6-18-12)3-10(19-13)15(22)23-2/h4,6,10,13,19-21H,3,5H2,1-2H3,(H,17,18)/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.333 g/mol  logS: -1.09576  SlogP: 0.30689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109227  Sterimol/B1: 2.4703  Sterimol/B2: 2.54869  Sterimol/B3: 4.20867
  Sterimol/B4: 9.30153  Sterimol/L: 13.9802 
 
 Surface and Volume Properties
  Accessible surface: 517.356  Positive charged surface: 417.281  Negative charged surface: 100.076  Volume: 280
  Hydrophobic surface: 328.874  Hydrophilic surface: 188.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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


MMs03290425
PUBCHEM-ZINC05503761