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NCID-ZINC04715429

 MMsINC code: MMs02396495
Type: Ionized
Formula: C9H16N5O2+
SMILES:   O=C1NC(=NC=C1C(=O)NCC[NH+](C)C)N
InChI:   InChI=1/C9H15N5O2/c1-14(2)4-3-11-7(15)6-5-12-9(10)13-8(6)16/h5H,3-4H2,1-2H3,(H,11,15)(H3,10,12,13,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.0724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.26 g/mol  logS: -0.66947  SlogP: -3.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274993  Sterimol/B1: 2.43528  Sterimol/B2: 3.36035  Sterimol/B3: 3.65493
  Sterimol/B4: 4.18983  Sterimol/L: 15.5076 
 
 Surface and Volume Properties
  Accessible surface: 460.521  Positive charged surface: 380.916  Negative charged surface: 79.6049  Volume: 215.875
  Hydrophobic surface: 196.837  Hydrophilic surface: 263.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs02396494
NCID-ZINC04715429