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NCID-ZINC04962560

 MMsINC code: MMs02419264
Type: Neutral
Formula: C10H12BrN5O4
SMILES:   Brc1nc2c(n1C1OC(CO)C(O)C1)N=C(NC2=O)N
InChI:   InChI=1/C10H12BrN5O4/c11-9-13-6-7(14-10(12)15-8(6)19)16(9)5-1-3(18)4(2-17)20-5/h3-5,17-18H,1-2H2,(H3,12,14,15,19)/t3-,4-,5+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.141 g/mol  logS: -2.7621  SlogP: -0.9286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121283  Sterimol/B1: 2.7186  Sterimol/B2: 3.50044  Sterimol/B3: 4.29938
  Sterimol/B4: 6.98307  Sterimol/L: 12.6649 
 
 Surface and Volume Properties
  Accessible surface: 474.593  Positive charged surface: 281.524  Negative charged surface: 193.069  Volume: 246.875
  Hydrophobic surface: 204.395  Hydrophilic surface: 270.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.