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NCID-ZINC01585079

 MMsINC code: MMs02241569
Type: Ionized
Formula: C11H20N5O3+
SMILES:   OCC[NH+]1CCN(CC1)Cc1ncc([N+](=O)[O-])n1C
InChI:   InChI=1/C11H19N5O3/c1-13-10(12-8-11(13)16(18)19)9-15-4-2-14(3-5-15)6-7-17/h8,17H,2-7,9H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.313 g/mol  logS: -0.50767  SlogP: -1.3533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112793  Sterimol/B1: 2.41711  Sterimol/B2: 3.26878  Sterimol/B3: 4.58306
  Sterimol/B4: 5.65583  Sterimol/L: 15.5064 
 
 Surface and Volume Properties
  Accessible surface: 489.004  Positive charged surface: 381.14  Negative charged surface: 107.863  Volume: 253.25
  Hydrophobic surface: 330.206  Hydrophilic surface: 158.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02241568
NCID-ZINC01585079