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PUBCHEM-ZINC02048917

 MMsINC code: MMs02865975
Type: Neutral
Formula: C10H13N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NO)c2nc1
InChI:   InChI=1/C10H13N5O5/c16-1-4-6(17)7(18)10(20-4)15-3-13-5-8(14-19)11-2-12-9(5)15/h2-4,6-7,10,16-19H,1H2,(H,11,12,14)/t4-,6-,7+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.244 g/mol  logS: -0.76607  SlogP: -1.6656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707374  Sterimol/B1: 2.43884  Sterimol/B2: 2.86421  Sterimol/B3: 4.55622
  Sterimol/B4: 6.04516  Sterimol/L: 14.112 
 
 Surface and Volume Properties
  Accessible surface: 473.572  Positive charged surface: 346.54  Negative charged surface: 127.032  Volume: 232.625
  Hydrophobic surface: 144.111  Hydrophilic surface: 329.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02865976
PUBCHEM-ZINC02048917