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NCID-ZINC01578391

 MMsINC code: MMs02236453
Type: Ionized
Formula: C10H17N6O+
SMILES:   OC(Cn1c2ncnc(N(C)C)c2nc1)C[NH3+]
InChI:   InChI=1/C10H16N6O/c1-15(2)9-8-10(13-5-12-9)16(6-14-8)4-7(17)3-11/h5-7,17H,3-4,11H2,1-2H3/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.287 g/mol  logS: -1.06905  SlogP: -1.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598789  Sterimol/B1: 2.62624  Sterimol/B2: 3.77576  Sterimol/B3: 3.78769
  Sterimol/B4: 5.46914  Sterimol/L: 14.7446 
 
 Surface and Volume Properties
  Accessible surface: 461.083  Positive charged surface: 427.822  Negative charged surface: 33.2614  Volume: 226.75
  Hydrophobic surface: 287.798  Hydrophilic surface: 173.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02236452
NCID-ZINC01578391