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PUBCHEM-ZINC05163029

 MMsINC code: MMs03218571
Type: Neutral
Formula: C9H12N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1nnc2c1ncnc2N
InChI:   InChI=1/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)/t3-,5-,6+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.233 g/mol  logS: -0.31476  SlogP: -2.4895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098798  Sterimol/B1: 2.097  Sterimol/B2: 3.30775  Sterimol/B3: 4.84702
  Sterimol/B4: 5.52222  Sterimol/L: 13.1447 
 
 Surface and Volume Properties
  Accessible surface: 455.802  Positive charged surface: 318.404  Negative charged surface: 137.398  Volume: 216.5
  Hydrophobic surface: 117.308  Hydrophilic surface: 338.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs03218572
PUBCHEM-ZINC05163029