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OAKWOOD-ZINC04298898

 MMsINC code: MMs02552476
Type: Ionized
Formula: C10H16N3O+
SMILES:   O(C)c1ccc(cc1)CCNC(=[NH2+])N
InChI:   InChI=1/C10H15N3O/c1-14-9-4-2-8(3-5-9)6-7-13-10(11)12/h2-5H,6-7H2,1H3,(H4,11,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-34.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.258 g/mol  logS: -1.76644  SlogP: -1.09893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732975  Sterimol/B1: 2.50555  Sterimol/B2: 3.34291  Sterimol/B3: 3.51214
  Sterimol/B4: 4.41394  Sterimol/L: 15.4457 
 
 Surface and Volume Properties
  Accessible surface: 443.05  Positive charged surface: 342.364  Negative charged surface: 100.686  Volume: 204.75
  Hydrophobic surface: 282.979  Hydrophilic surface: 160.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs02552475
OAKWOOD-ZINC04298898