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PUBCHEM-ZINC05115990

 MMsINC code: MMs03203791
Type: Ionized
Formula: C10H17N4O3+
SMILES:   OC(Cn1ccnc1[N+](=O)[O-])C[NH+]1C(C)C1C
InChI:   InChI=1/C10H16N4O3/c1-7-8(2)13(7)6-9(15)5-12-4-3-11-10(12)14(16)17/h3-4,7-9,15H,5-6H2,1-2H3/p+1/t7-,8+,9-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.271 g/mol  logS: -1.7493  SlogP: -0.9059  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138159  Sterimol/B1: 2.83265  Sterimol/B2: 3.79229  Sterimol/B3: 4.4104
  Sterimol/B4: 4.88072  Sterimol/L: 13.3923 
 
 Surface and Volume Properties
  Accessible surface: 462.99  Positive charged surface: 310.892  Negative charged surface: 152.098  Volume: 226.875
  Hydrophobic surface: 312.293  Hydrophilic surface: 150.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03203790
PUBCHEM-ZINC05115990