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NCID-ZINC00039885

 MMsINC code: MMs02213177
Type: Neutral
Formula: C9H12BrN3O3
SMILES:   BrC1=CN(C2OC(CC2)CO)C(=O)N=C1N
InChI:   InChI=1/C9H12BrN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h3,5,7,14H,1-2,4H2,(H2,11,12,15)/t5-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.117 g/mol  logS: -2.04011  SlogP: 0.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116109  Sterimol/B1: 2.79384  Sterimol/B2: 3.02939  Sterimol/B3: 4.08544
  Sterimol/B4: 4.43497  Sterimol/L: 12.7677 
 
 Surface and Volume Properties
  Accessible surface: 434.196  Positive charged surface: 253.719  Negative charged surface: 180.478  Volume: 217.625
  Hydrophobic surface: 264.407  Hydrophilic surface: 169.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.