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NCID-ZINC05339776

 MMsINC code: MMs02452654
Type: Ionized
Formula: C12H16N5O5+
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2N1CC[NH+](CC1)CCO
InChI:   InChI=1/C12H15N5O5/c18-8-7-14-3-5-15(6-4-14)10-2-1-9(16(19)20)11-12(10)17(21)22-13-11/h1-2,18H,3-8H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.29 g/mol  logS: -2.71026  SlogP: -1.9334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690721  Sterimol/B1: 2.45927  Sterimol/B2: 3.16993  Sterimol/B3: 3.78782
  Sterimol/B4: 6.17147  Sterimol/L: 15.8582 
 
 Surface and Volume Properties
  Accessible surface: 496.249  Positive charged surface: 298.345  Negative charged surface: 197.903  Volume: 264.375
  Hydrophobic surface: 278.512  Hydrophilic surface: 217.737
 
 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:


MMs02452653
NCID-ZINC05339776