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NCID-ZINC04743793

 MMsINC code: MMs02399648
Type: Neutral
Formula: C10H12BrN5O4
SMILES:   Brc1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C10H12BrN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5+,6-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.141 g/mol  logS: -2.65481  SlogP: -1.122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841009  Sterimol/B1: 3.20146  Sterimol/B2: 3.21444  Sterimol/B3: 3.8073
  Sterimol/B4: 6.22973  Sterimol/L: 13.7209 
 
 Surface and Volume Properties
  Accessible surface: 503.691  Positive charged surface: 315.844  Negative charged surface: 187.847  Volume: 251.625
  Hydrophobic surface: 233.167  Hydrophilic surface: 270.524
 
 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


MMs02399649
NCID-ZINC04743793