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PUBCHEM-ZINC04773635

 MMsINC code: MMs03169049
Type: Neutral
Formula: C12H17N7O4
SMILES:   O1C(CO)C(NC(=O)NC)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H17N7O4/c1-14-12(22)18-6-5(2-20)23-11(8(6)21)19-4-17-7-9(13)15-3-16-10(7)19/h3-6,8,11,20-21H,2H2,1H3,(H2,13,15,16)(H2,14,18,22)/t5-,6-,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.313 g/mol  logS: -1.17901  SlogP: -1.9478  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0517481  Sterimol/B1: 3.12558  Sterimol/B2: 3.14888  Sterimol/B3: 3.5219
  Sterimol/B4: 6.93339  Sterimol/L: 16.9745 
 
 Surface and Volume Properties
  Accessible surface: 548.723  Positive charged surface: 440.173  Negative charged surface: 108.55  Volume: 277
  Hydrophobic surface: 228.523  Hydrophilic surface: 320.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03169050
PUBCHEM-ZINC04773635