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PUBCHEM-ZINC06856830

 MMsINC code: MMs03877049
Type: Neutral
Formula: C9H15N3O2
SMILES:   O(C(=O)C(N)Cc1[nH]cnc1)CCC
InChI:   InChI=1/C9H15N3O2/c1-2-3-14-9(13)8(10)4-7-5-11-6-12-7/h5-6,8H,2-4,10H2,1H3,(H,11,12)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.238 g/mol  logS: -0.80556  SlogP: 0.23267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424094  Sterimol/B1: 2.80978  Sterimol/B2: 3.06554  Sterimol/B3: 3.57431
  Sterimol/B4: 4.22145  Sterimol/L: 14.9968 
 
 Surface and Volume Properties
  Accessible surface: 431.132  Positive charged surface: 336.075  Negative charged surface: 95.0571  Volume: 197.25
  Hydrophobic surface: 282.401  Hydrophilic surface: 148.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03877050
PUBCHEM-ZINC06856830