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NCID-ZINC05883175

 MMsINC code: MMs02509396
Type: Neutral
Formula: C11H17N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1)C=1NCCCN=1
InChI:   InChI=1/C11H17N5O4/c17-4-6-7(18)8(19)11(20-6)16-5-14-10(15-16)9-12-2-1-3-13-9/h5-8,11,17-19H,1-4H2,(H,12,13)/t6-,7+,8-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=91.6016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.288 g/mol  logS: 0.13469  SlogP: -2.275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431034  Sterimol/B1: 2.28972  Sterimol/B2: 3.26383  Sterimol/B3: 3.67813
  Sterimol/B4: 6.33491  Sterimol/L: 15.788 
 
 Surface and Volume Properties
  Accessible surface: 517.22  Positive charged surface: 422.765  Negative charged surface: 94.4551  Volume: 248.625
  Hydrophobic surface: 284.793  Hydrophilic surface: 232.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02509397
NCID-ZINC05883175