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PUBCHEM-ZINC06132330

 MMsINC code: MMs03552751
Type: Ionized
Formula: C12H21N5O3+2
SMILES:   O=C1N(CC[NH2+]CCCO)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+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.23605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.332 g/mol  logS: -0.40572  SlogP: -1.8438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039225  Sterimol/B1: 2.20505  Sterimol/B2: 2.98117  Sterimol/B3: 3.49389
  Sterimol/B4: 7.86643  Sterimol/L: 17.1922 
 
 Surface and Volume Properties
  Accessible surface: 536.322  Positive charged surface: 466.431  Negative charged surface: 69.8913  Volume: 273.25
  Hydrophobic surface: 304.692  Hydrophilic surface: 231.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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:


MMs03552750
PUBCHEM-ZINC06132330