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PUBCHEM-ZINC04823730

 MMsINC code: MMs03175548
Type: Neutral
Formula: C10H14N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1N
InChI:   InChI=1/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.26 g/mol  logS: -1.2853  SlogP: -2.3023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106304  Sterimol/B1: 2.47859  Sterimol/B2: 3.25692  Sterimol/B3: 3.45628
  Sterimol/B4: 7.73106  Sterimol/L: 12.0169 
 
 Surface and Volume Properties
  Accessible surface: 449.054  Positive charged surface: 359.618  Negative charged surface: 89.4357  Volume: 231.75
  Hydrophobic surface: 114.278  Hydrophilic surface: 334.776
 
 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: no related molecules available.