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ANALYTICONDISCOVERY-ZINC04270931

 MMsINC code: MMs00035214
Type: Ionized
Formula: C10H17N4O3+
SMILES:   O=C1NCC(=O)N2C1CN(CC2)C(=O)C([NH3+])C
InChI:   InChI=1/C10H16N4O3/c1-6(11)10(17)13-2-3-14-7(5-13)9(16)12-4-8(14)15/h6-7H,2-5,11H2,1H3,(H,12,16)/p+1/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.271 g/mol  logS: -0.18813  SlogP: -3.214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125832  Sterimol/B1: 3.36068  Sterimol/B2: 3.46702  Sterimol/B3: 3.87887
  Sterimol/B4: 5.16167  Sterimol/L: 12.668 
 
 Surface and Volume Properties
  Accessible surface: 435.204  Positive charged surface: 331.976  Negative charged surface: 103.227  Volume: 221.625
  Hydrophobic surface: 201.277  Hydrophilic surface: 233.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00035213
ANALYTICONDISCOVERY-ZINC04270931