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MDPI-ZINC03852437

 MMsINC code: MMs02183881
Type: Ionized
Formula: C9H14N5+
SMILES:   [NH3+]CCCn1c2c(nc1)c(ncc2)N
InChI:   InChI=1/C9H13N5/c10-3-1-5-14-6-13-8-7(14)2-4-12-9(8)11/h2,4,6H,1,3,5,10H2,(H2,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.246 g/mol  logS: -0.34133  SlogP: -0.0881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718628  Sterimol/B1: 2.70016  Sterimol/B2: 3.14823  Sterimol/B3: 3.48629
  Sterimol/B4: 5.9682  Sterimol/L: 13.3919 
 
 Surface and Volume Properties
  Accessible surface: 411.528  Positive charged surface: 347.922  Negative charged surface: 63.6056  Volume: 192.5
  Hydrophobic surface: 214.647  Hydrophilic surface: 196.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02183879
MDPI-ZINC03852437