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IBS-ZINC00436356

 MMsINC code: MMs01736042
Type: Neutral
Formula: C10H15N7O
SMILES:   O=C1NC(=Nc2[nH]c(nc12)N1CCN(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.278 g/mol  logS: -1.78294  SlogP: -1.1489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258952  Sterimol/B1: 2.67163  Sterimol/B2: 3.26496  Sterimol/B3: 3.53919
  Sterimol/B4: 4.51689  Sterimol/L: 15.2678 
 
 Surface and Volume Properties
  Accessible surface: 458.522  Positive charged surface: 368.745  Negative charged surface: 89.7773  Volume: 223
  Hydrophobic surface: 235.612  Hydrophilic surface: 222.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01736043
IBS-ZINC00436356