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NCID-ZINC01682800

 MMsINC code: MMs02316448
Type: Neutral
Formula: C8H11N7O2
SMILES:   OC(=O)CNc1nc(nc2n(nnc12)CC)N
InChI:   InChI=1/C8H11N7O2/c1-2-15-7-5(13-14-15)6(10-3-4(16)17)11-8(9)12-7/h2-3H2,1H3,(H,16,17)(H3,9,10,11,12)

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Potential Energy
Epot(MMFF94)=14.1585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.223 g/mol  logS: -1.47142  SlogP: -0.4137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330386  Sterimol/B1: 2.08186  Sterimol/B2: 3.48062  Sterimol/B3: 3.50379
  Sterimol/B4: 5.90481  Sterimol/L: 14.9068 
 
 Surface and Volume Properties
  Accessible surface: 447.871  Positive charged surface: 306.067  Negative charged surface: 141.804  Volume: 200.625
  Hydrophobic surface: 142.594  Hydrophilic surface: 305.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02316449
NCID-ZINC01682800