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NCID-ZINC01560089

 MMsINC code: MMs02222586
Type: Neutral
Formula: C9H17N7O
SMILES:   O=C(N)c1nc[nH]c1N=NN(CCN(C)C)C
InChI:   InChI=1/C9H17N7O/c1-15(2)4-5-16(3)14-13-9-7(8(10)17)11-6-12-9/h6H,4-5H2,1-3H3,(H2,10,17)(H,11,12)/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.283 g/mol  logS: -0.4451  SlogP: 0.0007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526608  Sterimol/B1: 2.66399  Sterimol/B2: 3.74969  Sterimol/B3: 3.98679
  Sterimol/B4: 5.75143  Sterimol/L: 15.3453 
 
 Surface and Volume Properties
  Accessible surface: 492.127  Positive charged surface: 418.567  Negative charged surface: 73.5605  Volume: 232.75
  Hydrophobic surface: 351.017  Hydrophilic surface: 141.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02222587
NCID-ZINC01560089