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NCID-ZINC04946445

 MMsINC code: MMs02418102
Type: Neutral
Formula: C11H16N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1NC)N
InChI:   InChI=1/C11H16N6O5/c1-13-11-14-4-7(15-10(12)16-8(4)21)17(11)9-6(20)5(19)3(2-18)22-9/h3,5-6,9,18-20H,2H2,1H3,(H,13,14)(H3,12,15,16,21)/t3-,5+,6+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.286 g/mol  logS: -1.06386  SlogP: -2.6786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120865  Sterimol/B1: 1.969  Sterimol/B2: 4.16153  Sterimol/B3: 4.23101
  Sterimol/B4: 7.92305  Sterimol/L: 13.3624 
 
 Surface and Volume Properties
  Accessible surface: 508.019  Positive charged surface: 393.37  Negative charged surface: 114.649  Volume: 257.375
  Hydrophobic surface: 201.942  Hydrophilic surface: 306.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.