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NCID-ZINC04962537

 MMsINC code: MMs02419241
Type: Neutral
Formula: C11H13BrN4O5
SMILES:   Brc1c/2c(n(c1)C1OC(CO)C(O)C1O)N=CN\C\2=N/O
InChI:   InChI=1/C11H13BrN4O5/c12-4-1-16(10-6(4)9(15-20)13-3-14-10)11-8(19)7(18)5(2-17)21-11/h1,3,5,7-8,11,17-20H,2H2,(H,13,14,15)/t5-,7+,8-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=112.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.152 g/mol  logS: -1.20642  SlogP: -0.6436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904969  Sterimol/B1: 3.44789  Sterimol/B2: 3.72057  Sterimol/B3: 4.12401
  Sterimol/B4: 6.0721  Sterimol/L: 13.4947 
 
 Surface and Volume Properties
  Accessible surface: 503.418  Positive charged surface: 315.9  Negative charged surface: 187.518  Volume: 263.375
  Hydrophobic surface: 217.045  Hydrophilic surface: 286.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.