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NCID-ZINC05542003

 MMsINC code: MMs02472343
Type: Ionized
Formula: C10H15N6O+
SMILES:   O=C(Nc1ncnc2[nH]cnc12)C([NH3+])C(C)C
InChI:   InChI=1/C10H14N6O/c1-5(2)6(11)10(17)16-9-7-8(13-3-12-7)14-4-15-9/h3-6H,11H2,1-2H3,(H2,12,13,14,15,16,17)/p+1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.271 g/mol  logS: -2.38301  SlogP: -0.4421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882625  Sterimol/B1: 2.28992  Sterimol/B2: 4.57891  Sterimol/B3: 4.66896
  Sterimol/B4: 4.93752  Sterimol/L: 13.1596 
 
 Surface and Volume Properties
  Accessible surface: 454.826  Positive charged surface: 356.379  Negative charged surface: 98.4477  Volume: 222.625
  Hydrophobic surface: 212.27  Hydrophilic surface: 242.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02472342
NCID-ZINC05542003