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NCID-ZINC05843088

 MMsINC code: MMs02506090
Type: Ionized
Formula: C10H17N4O3+
SMILES:   O1C(C[NH3+])C(N)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H16N4O3/c1-5-4-14(10(16)13-9(5)15)8-2-6(12)7(3-11)17-8/h4,6-8H,2-3,11-12H2,1H3,(H,13,15,16)/p+1/t6-,7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.65922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.271 g/mol  logS: -0.05632  SlogP: -1.8738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170154  Sterimol/B1: 2.10555  Sterimol/B2: 3.70615  Sterimol/B3: 3.76068
  Sterimol/B4: 7.00392  Sterimol/L: 11.8867 
 
 Surface and Volume Properties
  Accessible surface: 439.793  Positive charged surface: 326.481  Negative charged surface: 113.312  Volume: 220.625
  Hydrophobic surface: 206.084  Hydrophilic surface: 233.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02506089
NCID-ZINC05843088