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PUBCHEM-ZINC05114404

 MMsINC code: MMs03202523
Type: Ionized
Formula: C10H18N3O+
SMILES:   O=C(NCCc1[nH+]c[nH]c1)CC(C)C
InChI:   InChI=1/C10H17N3O/c1-8(2)5-10(14)12-4-3-9-6-11-7-13-9/h6-8H,3-5H2,1-2H3,(H,11,13)(H,12,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.74223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.274 g/mol  logS: -1.5648  SlogP: 0.53357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084881  Sterimol/B1: 2.06189  Sterimol/B2: 3.69383  Sterimol/B3: 4.77237
  Sterimol/B4: 5.26887  Sterimol/L: 13.031 
 
 Surface and Volume Properties
  Accessible surface: 438.033  Positive charged surface: 387.567  Negative charged surface: 50.4655  Volume: 210.125
  Hydrophobic surface: 281.218  Hydrophilic surface: 156.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03202522
PUBCHEM-ZINC05114404