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ENAMINE-ZINC00037880

 MMsINC code: MMs01222126
Type: Neutral
Formula: C10H12BrN5O3
SMILES:   Brc1nc2c(ncnc2N)n1C1OC(CO)C(O)C1
InChI:   InChI=1/C10H12BrN5O3/c11-10-15-7-8(12)13-3-14-9(7)16(10)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,13,14)/t4-,5+,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.142 g/mol  logS: -3.05912  SlogP: -0.0928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108047  Sterimol/B1: 2.097  Sterimol/B2: 2.35235  Sterimol/B3: 4.86636
  Sterimol/B4: 6.03762  Sterimol/L: 13.6799 
 
 Surface and Volume Properties
  Accessible surface: 471.553  Positive charged surface: 313.445  Negative charged surface: 158.108  Volume: 241.5
  Hydrophobic surface: 203.509  Hydrophilic surface: 268.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.