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PUBCHEM-ZINC05890745

 MMsINC code: MMs03431559
Type: Neutral
Formula: C10H13N5O3
SMILES:   O1C(C(O)C(O)C1C)c1[nH]nc2c1ncnc2N
InChI:   InChI=1/C10H13N5O3/c1-3-7(16)8(17)9(18-3)5-4-6(15-14-5)10(11)13-2-12-4/h2-3,7-9,16-17H,1H3,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.246 g/mol  logS: -0.91149  SlogP: -0.7878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104259  Sterimol/B1: 2.20191  Sterimol/B2: 3.12534  Sterimol/B3: 5.00863
  Sterimol/B4: 5.35912  Sterimol/L: 13.9586 
 
 Surface and Volume Properties
  Accessible surface: 444.06  Positive charged surface: 333.151  Negative charged surface: 110.909  Volume: 215
  Hydrophobic surface: 134.385  Hydrophilic surface: 309.675
 
 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.