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PUBCHEM-ZINC05010882

 MMsINC code: MMs03189074
Type: Neutral
Formula: C12H17N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)CN
InChI:   InChI=1/C12H17N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,1,3,13H2,(H2,14,15,16)/t6-,8+,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.299 g/mol  logS: -0.97036  SlogP: -1.5544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713246  Sterimol/B1: 3.09161  Sterimol/B2: 3.58507  Sterimol/B3: 4.09513
  Sterimol/B4: 6.34007  Sterimol/L: 12.8769 
 
 Surface and Volume Properties
  Accessible surface: 495.612  Positive charged surface: 379.947  Negative charged surface: 111.201  Volume: 255.625
  Hydrophobic surface: 155.961  Hydrophilic surface: 339.651
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03189075
PUBCHEM-ZINC05010882