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PUBCHEM-ZINC04099143

 MMsINC code: MMs03091424
Type: Neutral
Formula: C10H13N5O4
SMILES:   O1C(CO)C(O)C(=O)C1N1C2N=CNC(N)=C2N=C1
InChI:   InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6,9-10,16-17H,1,11H2,(H,12,13)/t4-,6-,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=73.7677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: -0.47292  SlogP: -2.9371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127548  Sterimol/B1: 2.46345  Sterimol/B2: 4.35441  Sterimol/B3: 4.45886
  Sterimol/B4: 5.66872  Sterimol/L: 13.5476 
 
 Surface and Volume Properties
  Accessible surface: 464.354  Positive charged surface: 352.039  Negative charged surface: 112.315  Volume: 225.5
  Hydrophobic surface: 147.011  Hydrophilic surface: 317.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.