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NCID-ZINC05883182

 MMsINC code: MMs02509404
Type: Neutral
Formula: C11H17N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1)C=1NCC(O)CN=1
InChI:   InChI=1/C11H17N5O5/c17-3-6-7(19)8(20)11(21-6)16-4-14-10(15-16)9-12-1-5(18)2-13-9/h4-8,11,17-20H,1-3H2,(H,12,13)/t6-,7+,8-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=122.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.287 g/mol  logS: 0.539  SlogP: -3.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12258  Sterimol/B1: 2.40697  Sterimol/B2: 2.99126  Sterimol/B3: 5.20853
  Sterimol/B4: 7.02587  Sterimol/L: 13.9387 
 
 Surface and Volume Properties
  Accessible surface: 519.178  Positive charged surface: 423.542  Negative charged surface: 95.6358  Volume: 254.5
  Hydrophobic surface: 247.101  Hydrophilic surface: 272.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.