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NCID-ZINC05086359

 MMsINC code: MMs02439368
Type: Ionized
Formula: C9H16N5O3+
SMILES:   O1C(CO)C(O)CC1n1cnc(C(=[NH2+])N)c1N
InChI:   InChI=1/C9H15N5O3/c10-8(11)7-9(12)14(3-13-7)6-1-4(16)5(2-15)17-6/h3-6,15-16H,1-2,12H2,(H3,10,11)/p+1/t4-,5+,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.259 g/mol  logS: -0.46556  SlogP: -3.3341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710379  Sterimol/B1: 3.17535  Sterimol/B2: 3.24197  Sterimol/B3: 3.79376
  Sterimol/B4: 4.08649  Sterimol/L: 13.701 
 
 Surface and Volume Properties
  Accessible surface: 451.641  Positive charged surface: 352.195  Negative charged surface: 99.4469  Volume: 216.5
  Hydrophobic surface: 173.77  Hydrophilic surface: 277.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs02439367
NCID-ZINC05086359