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NCID-ZINC01727768

 MMsINC code: MMs02351290
Type: Neutral
Formula: C9H16N6O
SMILES:   O=C(N)c1nc[nH]c1N=NN(C(CC)C)C
InChI:   InChI=1/C9H16N6O/c1-4-6(2)15(3)14-13-9-7(8(10)16)11-5-12-9/h5-6H,4H2,1-3H3,(H2,10,16)(H,11,12)/b14-13+/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.268 g/mol  logS: -1.4034  SlogP: 1.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132579  Sterimol/B1: 2.40397  Sterimol/B2: 3.76948  Sterimol/B3: 5.24186
  Sterimol/B4: 6.05631  Sterimol/L: 12.6569 
 
 Surface and Volume Properties
  Accessible surface: 458.732  Positive charged surface: 346.602  Negative charged surface: 112.13  Volume: 218.625
  Hydrophobic surface: 283.832  Hydrophilic surface: 174.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.