MMsINC Database Search


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MMsINC code: MMs02321338

Type: Neutral
Formula: C₉H₁₃N₅O₃

SMILES:

OCC[N+]([O-])(CCO)c1ncnc2[nH]cnc12

InChI:

InChI=1/C9H13N5O3/c15-3-1-14(17,2-4-16)9-7-8(11-5-10-7)12-6-13-9/h5-6,15-16H,1-4H2,(H,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5123 kcal/mol

Physical Properties
Molecular Weight: 239.235 g/mol	logS: -1.63882	SlogP: -0.8574	Reactive groups: 0

Topological Properties
Globularity: 0.239779	Sterimol/B1: 2.42542	Sterimol/B2: 3.17442	Sterimol/B3: 4.60873
Sterimol/B4: 6.67963	Sterimol/L: 11.6207

Surface and Volume Properties
Accessible surface: 408.27	Positive charged surface: 343.876	Negative charged surface: 64.3937	Volume: 206.125
Hydrophobic surface: 222.198	Hydrophilic surface: 186.072

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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: no related molecules available.