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IBS-ZINC00436356

 MMsINC code: MMs01736043
Type: Ionized
Formula: C10H16N7O+
SMILES:   O=C1NC(=Nc2[nH]c(nc12)N1CC[NH+](CC1)C)N
InChI:   InChI=1/C10H15N7O/c1-16-2-4-17(5-3-16)10-12-6-7(14-10)13-9(11)15-8(6)18/h2-5H2,1H3,(H4,11,12,13,14,15,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.286 g/mol  logS: -1.75855  SlogP: -2.566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601873  Sterimol/B1: 2.4501  Sterimol/B2: 3.81276  Sterimol/B3: 4.57708
  Sterimol/B4: 4.75627  Sterimol/L: 14.8352 
 
 Surface and Volume Properties
  Accessible surface: 459.892  Positive charged surface: 375.325  Negative charged surface: 84.5671  Volume: 228.875
  Hydrophobic surface: 190.496  Hydrophilic surface: 269.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01736042
IBS-ZINC00436356