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PUBCHEM-ZINC01095430

 MMsINC code: MMs02768826
Type: Neutral
Formula: C10H13N5O3
SMILES:   O1C(C)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6+,7-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.246 g/mol  logS: -1.49243  SlogP: -0.8569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706099  Sterimol/B1: 2.55492  Sterimol/B2: 2.68966  Sterimol/B3: 3.98981
  Sterimol/B4: 5.44949  Sterimol/L: 13.8063 
 
 Surface and Volume Properties
  Accessible surface: 445.954  Positive charged surface: 343.034  Negative charged surface: 102.92  Volume: 218.625
  Hydrophobic surface: 178.623  Hydrophilic surface: 267.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02768827
PUBCHEM-ZINC01095430