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PUBCHEM-ZINC00073431

 MMsINC code: MMs02631609
Type: Neutral
Formula: C10H15N5
SMILES:   n1cnc2n(ncc2c1NC(C)(C)C)C
InChI:   InChI=1/C10H15N5/c1-10(2,3)14-8-7-5-13-15(4)9(7)12-6-11-8/h5-6H,1-4H3,(H,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.265 g/mol  logS: -2.31832  SlogP: 1.9329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080219  Sterimol/B1: 2.37521  Sterimol/B2: 3.94788  Sterimol/B3: 4.87402
  Sterimol/B4: 4.98191  Sterimol/L: 13.0102 
 
 Surface and Volume Properties
  Accessible surface: 419.001  Positive charged surface: 327.692  Negative charged surface: 85.4976  Volume: 208
  Hydrophobic surface: 294.369  Hydrophilic surface: 124.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.