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PUBCHEM-ZINC05836922

 MMsINC code: MMs03408511
Type: Neutral
Formula: C10H13N5O4
SMILES:   O1C(CO)C(O)C(O)C1NC1=NC=NC2=NC=NC12
InChI:   InChI=1/C10H13N5O4/c16-1-4-6(17)7(18)10(19-4)15-9-5-8(12-2-11-5)13-3-14-9/h2-7,10,16-18H,1H2,(H,11,12,13,14,15)/t4-,5+,6+,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: -0.95895  SlogP: -2.7356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155569  Sterimol/B1: 2.36742  Sterimol/B2: 2.58942  Sterimol/B3: 5.02162
  Sterimol/B4: 6.68164  Sterimol/L: 12.0692 
 
 Surface and Volume Properties
  Accessible surface: 462.566  Positive charged surface: 354.129  Negative charged surface: 108.437  Volume: 223.75
  Hydrophobic surface: 162.485  Hydrophilic surface: 300.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03408512
PUBCHEM-ZINC05836922