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PUBCHEM-ZINC06188065

 MMsINC code: MMs03589299
Type: Neutral
Formula: C8H12N6O2
SMILES:   O=C1NC(=O)N(c2nc([nH]c12)NCCN)C
InChI:   InChI=1/C8H12N6O2/c1-14-5-4(6(15)13-8(14)16)11-7(12-5)10-3-2-9/h2-3,9H2,1H3,(H2,10,11,12)(H,13,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.224 g/mol  logS: -0.98987  SlogP: -0.9201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160105  Sterimol/B1: 2.11623  Sterimol/B2: 2.49632  Sterimol/B3: 2.51931
  Sterimol/B4: 6.93505  Sterimol/L: 14.4021 
 
 Surface and Volume Properties
  Accessible surface: 427.228  Positive charged surface: 324.192  Negative charged surface: 103.036  Volume: 195.125
  Hydrophobic surface: 154.626  Hydrophilic surface: 272.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03589300
PUBCHEM-ZINC06188065