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PUBCHEM-ZINC06132330

 MMsINC code: MMs03552750
Type: Neutral
Formula: C12H20N5O3+
SMILES:   O=C1N(CCNCCCO)C(=O)N(c2[nH]c[n+](c12)C)C
InChI:   InChI=1/C12H19N5O3/c1-15-8-14-10-9(15)11(19)17(12(20)16(10)2)6-5-13-4-3-7-18/h8,13,18H,3-7H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.324 g/mol  logS: -0.43011  SlogP: -0.8176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475005  Sterimol/B1: 2.1259  Sterimol/B2: 2.6234  Sterimol/B3: 3.87107
  Sterimol/B4: 8.03066  Sterimol/L: 16.9496 
 
 Surface and Volume Properties
  Accessible surface: 531.13  Positive charged surface: 461.483  Negative charged surface: 69.6469  Volume: 265.875
  Hydrophobic surface: 316.323  Hydrophilic surface: 214.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs03552751
PUBCHEM-ZINC06132330