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ASINEX-ZINC00219344

 MMsINC code: MMs00093800
Type: Ionized
Formula: C10H16N5O+
SMILES:   O(C)c1ccc(cc1)CNC(NC(=[NH2+])N)=N
InChI:   InChI=1/C10H15N5O/c1-16-8-4-2-7(3-5-8)6-14-10(13)15-9(11)12/h2-5H,6H2,1H3,(H6,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-102.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.272 g/mol  logS: -2.13426  SlogP: -1.35063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484009  Sterimol/B1: 2.66564  Sterimol/B2: 3.22015  Sterimol/B3: 3.96026
  Sterimol/B4: 4.53298  Sterimol/L: 15.9301 
 
 Surface and Volume Properties
  Accessible surface: 470.877  Positive charged surface: 357.12  Negative charged surface: 113.757  Volume: 219.75
  Hydrophobic surface: 251.484  Hydrophilic surface: 219.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs00093799
ASINEX-ZINC00219344