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CHEMDIV-ZINC00485868

 MMsINC code: MMs00853954
Type: Neutral
Formula: C12H19N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc[nH]c12)CCN(CC)CC
InChI:   InChI=1/C12H19N5O2/c1-4-16(5-2)6-7-17-10-9(13-8-14-10)11(18)15(3)12(17)19/h8H,4-7H2,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.34281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.317 g/mol  logS: -1.34663  SlogP: 0.7635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927743  Sterimol/B1: 2.38229  Sterimol/B2: 3.52922  Sterimol/B3: 4.49041
  Sterimol/B4: 6.78035  Sterimol/L: 13.3115 
 
 Surface and Volume Properties
  Accessible surface: 493.378  Positive charged surface: 386.881  Negative charged surface: 106.497  Volume: 254.375
  Hydrophobic surface: 334.779  Hydrophilic surface: 158.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00853955
CHEMDIV-ZINC00485868