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CHEMBLOCK-ZINC00089652

 MMsINC code: MMs00496040
Type: Neutral
Formula: C11H17N5O2
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CCN(C)C)C
InChI:   InChI=1/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.60263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.29 g/mol  logS: -0.58622  SlogP: 0.3529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06634  Sterimol/B1: 2.7938  Sterimol/B2: 2.89734  Sterimol/B3: 3.70157
  Sterimol/B4: 6.67727  Sterimol/L: 13.6064 
 
 Surface and Volume Properties
  Accessible surface: 469.067  Positive charged surface: 409.85  Negative charged surface: 59.2164  Volume: 239.75
  Hydrophobic surface: 376.911  Hydrophilic surface: 92.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00496041
CHEMBLOCK-ZINC00089652