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PUBCHEM-ZINC06090797

 MMsINC code: MMs03536773
Type: Neutral
Formula: C11H18N5O3+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+](C)C)N(C1=2)CCOC)C
InChI:   InChI=1/C11H17N5O3/c1-14(2)10-12-8-7(16(10)5-6-19-4)9(17)13-11(18)15(8)3/h5-6H2,1-4H3,(H,13,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.297 g/mol  logS: -0.89104  SlogP: -1.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191677  Sterimol/B1: 3.38439  Sterimol/B2: 3.81195  Sterimol/B3: 4.63634
  Sterimol/B4: 6.11272  Sterimol/L: 12.3069 
 
 Surface and Volume Properties
  Accessible surface: 475.242  Positive charged surface: 418.231  Negative charged surface: 57.0107  Volume: 249
  Hydrophobic surface: 334.33  Hydrophilic surface: 140.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.