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PUBCHEM-ZINC01580812

 MMsINC code: MMs02815202
Type: Neutral
Formula: C11H15N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1OC
InChI:   InChI=1/C11H15N5O5/c1-20-11-15-5-8(12)13-3-14-9(5)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,13,14)/t4-,6+,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.271 g/mol  logS: -1.6148  SlogP: -1.8759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158615  Sterimol/B1: 2.38996  Sterimol/B2: 3.21778  Sterimol/B3: 4.14034
  Sterimol/B4: 9.11136  Sterimol/L: 12.3841 
 
 Surface and Volume Properties
  Accessible surface: 495.201  Positive charged surface: 402.968  Negative charged surface: 92.2332  Volume: 247.5
  Hydrophobic surface: 202.565  Hydrophilic surface: 292.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02815203
PUBCHEM-ZINC01580812