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CHEMBLOCK-ZINC00105366

 MMsINC code: MMs00498168
Type: Neutral
Formula: C11H17N5O2
SMILES:   O(C(OCC)Cn1c2ncnc(N)c2nc1)CC
InChI:   InChI=1/C11H17N5O2/c1-3-17-8(18-4-2)5-16-7-15-9-10(12)13-6-14-11(9)16/h6-8H,3-5H2,1-2H3,(H2,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.29 g/mol  logS: -2.21852  SlogP: 1.074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920986  Sterimol/B1: 2.14241  Sterimol/B2: 2.74802  Sterimol/B3: 4.08401
  Sterimol/B4: 7.63028  Sterimol/L: 14.6881 
 
 Surface and Volume Properties
  Accessible surface: 487.857  Positive charged surface: 383.728  Negative charged surface: 104.129  Volume: 240.375
  Hydrophobic surface: 284.467  Hydrophilic surface: 203.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.