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PUBCHEM-ZINC06361287

 MMsINC code: MMs03686837
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+/m0/s1

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Potential Energy
Epot(MMFF94)=84.6445 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: 0.0776902  Sterimol/B1: 2.82279  Sterimol/B2: 3.08378  Sterimol/B3: 3.92355
  Sterimol/B4: 6.68918  Sterimol/L: 12.6418 
 
 Surface and Volume Properties
  Accessible surface: 446.413  Positive charged surface: 349.655  Negative charged surface: 96.7581  Volume: 222.5
  Hydrophobic surface: 141.302  Hydrophilic surface: 305.111
 
 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.