MMsINC Database Search


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MMsINC code: MMs03945856

Type: Neutral
Formula: C₁₄H₁₈N₅O₃+

SMILES:

o1cccc1CNc1[n+](c2c([nH]1)N(C)C(=O)N(C)C2=O)CC

InChI:

InChI=1/C14H17N5O3/c1-4-19-10-11(17(2)14(21)18(3)12(10)20)16-13(19)15-8-9-6-5-7-22-9/h5-7H,4,8H2,1-3H3,(H,15,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.4577 kcal/mol

Physical Properties
Molecular Weight: 304.33 g/mol	logS: -2.90882	SlogP: 1.7018	Reactive groups: 0

Topological Properties
Globularity: 0.0459847	Sterimol/B1: 2.53006	Sterimol/B2: 2.53498	Sterimol/B3: 4.03368
Sterimol/B4: 8.09604	Sterimol/L: 16.1776

Surface and Volume Properties
Accessible surface: 539.888	Positive charged surface: 385.54	Negative charged surface: 154.349	Volume: 278.25
Hydrophobic surface: 389.699	Hydrophilic surface: 150.189

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.