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NCID-ZINC01651693

 MMsINC code: MMs02291016
Type: Ionized
Formula: C10H18N4O3+2
SMILES:   O1C(C[NH3+])C([NH3+])CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H16N4O3/c1-5-4-14(10(16)13-9(5)15)8-2-6(12)7(3-11)17-8/h4,6-8H,2-3,11-12H2,1H3,(H,13,15,16)/p+2/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.279 g/mol  logS: -0.03193  SlogP: -2.5906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14438  Sterimol/B1: 2.59729  Sterimol/B2: 3.77751  Sterimol/B3: 4.42003
  Sterimol/B4: 4.99272  Sterimol/L: 12.3802 
 
 Surface and Volume Properties
  Accessible surface: 449.368  Positive charged surface: 353.486  Negative charged surface: 95.8821  Volume: 225.375
  Hydrophobic surface: 208.217  Hydrophilic surface: 241.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs02291015
NCID-ZINC01651693